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126157-78-6 | Pyridinium, 2,2'-(10,20-diphenyl-21H,23H-porphine-5,15-diyl)bis[1-methyl-
CAS No: 126157-78-6 Catalog No: AG000RV4 MDL No:
Product Description
Catalog Number:
AG000RV4
Chemical Name:
Pyridinium, 2,2'-(10,20-diphenyl-21H,23H-porphine-5,15-diyl)bis[1-methyl-
CAS Number:
126157-78-6
Molecular Formula:
C44H34N6++
Molecular Weight:
646.7810
IUPAC Name:
5,15-bis(1-methylpyridin-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin
InChI:
InChI=1S/C44H33N6/c1-49-27-11-9-17-39(49)43-35-23-19-31(45-35)41(29-13-5-3-6-14-29)33-21-25-37(47-33)44(40-18-10-12-28-50(40)2)38-26-22-34(48-38)42(30-15-7-4-8-16-30)32-20-24-36(43)46-32/h3-28H,1-2H3,(H,45,46,47,48)/q+1/p+1
InChI Key:
WYCWBYOFTHAOKT-UHFFFAOYSA-O
SMILES:
C[n+]1ccccc1C1=C2C=CC(=N2)C(=c2ccc(=C(C3=NC(=C(c4[nH]c1cc4)c1ccccc1)C=C3)c1cccc[n+]1C)[nH]2)c1ccccc1
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
646.284g/mol
Formal Charge:
2
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
646.798g/mol
Monoisotopic Mass:
646.284g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.6
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