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101-60-0 | 21H,23H-Porphine
CAS No: 101-60-0 Catalog No: AG0003G3 MDL No:
Product Description
Catalog Number:
AG0003G3
Chemical Name:
21H,23H-Porphine
CAS Number:
101-60-0
Molecular Formula:
C20H14N4
Molecular Weight:
310.3520
IUPAC Name:
21,22-dihydroporphyrin
InChI:
InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H
InChI Key:
JZRYQZJSTWVBBD-UHFFFAOYSA-N
SMILES:
C1=CC2=NC1=Cc1ccc([nH]1)C=C1C=CC(=N1)C=c1[nH]c(=C2)cc1
EC Number:
202-958-7
UNII:
604BGD9J5B
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.122g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.36g/mol
Monoisotopic Mass:
310.122g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
57.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. | Journal of molecular modeling 20121001 |
| Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin. | Physical chemistry chemical physics : PCCP 20120828 |
| Quest for highly porous metal-metalloporphyrin framework based upon a custom-designed octatopic porphyrin ligand. | Chemical communications (Cambridge, England) 20120721 |
| Physicochemical insights in supramolecular interaction of fullerenes C60 and C70 with a monoporphyrin in presence of silver nanoparticles. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120401 |
| Organometallic cages as vehicles for intracellular release of photosensitizers. | Journal of the American Chemical Society 20120118 |
| Quantitative structure-wavelength relationship modeling of porphin: derivative photosensitizers. | Combinatorial chemistry & high throughput screening 20110801 |
| Effects of endosomal photodamage on membrane recycling and endocytosis. | Photochemistry and photobiology 20110501 |
| Chirality sensing by nonchiral porphines. | Chemistry (Weinheim an der Bergstrasse, Germany) 20110321 |
| Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations. | Journal of computational chemistry 20110301 |
| The structures and stabilities of the complexes of biologically available ligands with Fe(III)-porphine: an ab initio study. | The journal of physical chemistry. B 20110127 |
| [Photometric study on the reaction between 2,3,7,8,12,13,17,18-octabromo- 5,10,15,20-tetrakis-(4-methylpyridyl) porphine and various metal ions]. | Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan 20110101 |
| From synchronous to sequential double proton transfer: quantum dynamics simulations for the model porphine. | The journal of physical chemistry. A 20101028 |
| Exploring the redox reactivity of magnesium porphine. Insight into the origins of electropolymerisation. | Dalton transactions (Cambridge, England : 2003) 20100307 |
| Novel phosphoramidates with porphine and nitrogenous drug: one-pot synthesis and orientation to cancer cells. | European journal of medicinal chemistry 20100301 |
| A new protocol in photodynamic therapy: enhanced tumour cell death by combining two different photosensitizers. | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20100301 |
| Inclusion of 5-[4-(1-dodecanoylpyridinium)]-10,15,20-triphenylporphine in supramolecular aggregates of cationic amphiphilic cyclodextrins: physicochemical characterization of the complexes and strengthening of the antimicrobial photosensitizing activity. | Biomacromolecules 20090914 |
| ON/OFF red emission from azaporphine in a coordination cage in water. | Journal of the American Chemical Society 20090909 |
| Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. II. The nu(4) and nu(7) modes of iron-protoporphyrin IX and iron porphine. | The Journal of chemical physics 20090307 |
| Theoretical analysis of core size effect in metalloporphyrins. | The journal of physical chemistry. A 20081218 |
| Quantum Monte Carlo study of porphyrin transition metal complexes. | The Journal of chemical physics 20080828 |
| A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin. | The journal of physical chemistry. A 20080724 |
| Bright and monodispersed phosphorescent particles and their applications for biological assays. | Analytical chemistry 20080715 |
| Mechanism of intramolecular electron transfer in the photoexcited Zn-substituted cytochrome c: theoretical and experimental perspective. | Journal of the American Chemical Society 20080416 |
| CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine. | The Journal of chemical physics 20071014 |
| Synthesis and biological evaluation of cepharadiones A and B and related dioxoaporphines. | Bioorganic & medicinal chemistry 20070915 |
| Simulation of heme using DFT + U: a step toward accurate spin-state energetics. | The journal of physical chemistry. B 20070628 |
| Direct synthesis of magnesium porphine via 1-formyldipyrromethane. | The Journal of organic chemistry 20070622 |
| Interaction of meso-tetrakis(4-sulphonatophenyl)porphine with chitosan in aqueous solutions. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20070201 |
| Resonance Raman study of ferric heme adducts of dehaloperoxidase from Amphitrite ornata. | Biochemistry 20061205 |
| Symmetry properties of vibrational modes in mesoporphyrin IX dimethyl ester investigated by polarization-sensitive resonance Raman and CARS spectroscopy. | The journal of physical chemistry. A 20061005 |
| Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20061001 |
| NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: density functional calculations. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20060515 |
| Ab initio electron propagator calculations on the ionization energies of free base porphine, magnesium porphyrin, and zinc porphyrin. | The journal of physical chemistry. A 20051222 |
| DFT study on the geometric, electronic structure and Raman spectra of 5,15-diphenylporphine. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20051101 |
| Infrared spectroscopic studies of free-base tetraphenylporphine and its dication. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20051001 |
| Nucleophilic substitution as a tool for the synthesis of unsymmetrical porphyrins. | Accounts of chemical research 20050901 |
| Possible origin for porphin derivatives in prebiotic chemistry--a computational study. | Origins of life and evolution of the biosphere : the journal of the International Society for the Study of the Origin of Life 20050801 |
| Inelastic neutron scattering spectra of free base and zinc porphines: a comparison with DFT-based vibrational analysis. | The journal of physical chemistry. A 20050630 |
| Thiolate coordination to Fe(II)-porphyrin NO centers. | Journal of inorganic biochemistry 20050401 |
| Meso-substituted tetra-cationic porphyrins photosensitize the death of human fibrosarcoma cells via lysosomal targeting. | The international journal of biochemistry & cell biology 20050201 |
| Theoretical study of the external heavy atom effect on phosphorescence of free-base porphin molecule. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20041101 |
| Development of a test system for mutagenicity of photosensitizers using Drosophila melanogaster. | Photochemistry and photobiology 20040401 |
| Flow injection analysis of ascorbic acid using carriers modified with metal-porphine as oxidative solid catalyses. | Journal of pharmaceutical and biomedical analysis 20030115 |
| Ionic matrices for matrix-assisted laser desorption/ionization time-of-flight detection of DNA oligomers. | Rapid communications in mass spectrometry : RCM 20030101 |
| Porphyrins and porphines inhibit the ribonuclease P reaction in vitro. | Nucleic acids research. Supplement (2001) 20020101 |
| Non-iron metalloporphyrins: potent antibacterial compounds that exploit haem/Hb uptake systems of pathogenic bacteria. | Molecular microbiology 19990101 |
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