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79407-86-6 | Ni(II) meso-Tetra(N-methyl-4-pyridyl) porphine tetrachloride
CAS No: 79407-86-6 Catalog No: AG00JSIZ MDL No:
Product Description
Catalog Number:
AG00JSIZ
Chemical Name:
Ni(II) meso-Tetra(N-methyl-4-pyridyl) porphine tetrachloride
CAS Number:
79407-86-6
Molecular Formula:
C44H36Cl4N8Ni
Molecular Weight:
877.3156
IUPAC Name:
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;tetrachloride
InChI:
InChI=1S/C44H36N8.4ClH.Ni/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;;/h5-28H,1-4H3;4*1H;/q+2;;;;;+2/p-4
InChI Key:
CQUHWRBMJWUPID-UHFFFAOYSA-J
SMILES:
C[n+]1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c/2\n3[Ni]n4c1ccc4/C(=C\1/C=CC(=N1)/C(=c\3/cc2)/c1cc[n+](cc1)C)/c1cc[n+](cc1)C)/c1cc[n+](cc1)C.[Cl-].[Cl-].[Cl-].[Cl-]
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
6
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
876.114g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
877.321g/mol
Monoisotopic Mass:
874.117g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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