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94343-62-1 | Pyridinium,3,3',3'',3'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis[1-methyl-,tetrachloride
CAS No: 94343-62-1 Catalog No: AG00II2R MDL No:MFCD09039052
Product Description
Catalog Number:
AG00II2R
Chemical Name:
Pyridinium,3,3',3'',3'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis[1-methyl-,tetrachloride
CAS Number:
94343-62-1
Molecular Formula:
C44H38Cl4N8
Molecular Weight:
820.6381
MDL Number:
MFCD09039052
IUPAC Name:
5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin;tetrachloride
InChI:
InChI=1S/C44H38N8.4ClH/c1-49-21-5-9-29(25-49)41-33-13-15-35(45-33)42(30-10-6-22-50(2)26-30)37-17-19-39(47-37)44(32-12-8-24-52(4)28-32)40-20-18-38(48-40)43(36-16-14-34(41)46-36)31-11-7-23-51(3)27-31;;;;/h5-28,45,48H,1-4H3;4*1H/q+4;;;;/p-4
InChI Key:
XEQRJEQOYUDRPQ-UHFFFAOYSA-J
SMILES:
C[n+]1cccc(c1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc[n+](c1)C)/C=C3)\c1ccc[n+](c1)C)/[nH]2)/c1ccc[n+](c1)C.[Cl-].[Cl-].[Cl-].[Cl-]
Properties
Complexity:
997
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
820.194g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
820.644g/mol
Monoisotopic Mass:
818.197g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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