4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid

Systemtic Name: 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid Openeye Name: 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid CAS Name: 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid IUPAC Name: 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid Traditional Name: 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphin-5-yl]benzoic acid Formula: C49H32N4O8 MolecularWeight: 804.80038

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=C1C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2C6=CC=C(C=C6)C(=O)O)C=C5)C7=CC=C(C=C7)C(=O)O)N4)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O

Isomeric SMILES

CN1C2=CC=C1C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2C6=CC=C(C=C6)C(=O)O)C=C5)C7=CC=C(C=C7)C(=O)O)N4)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O

InChI

InChI=1S/C49H32N4O8/c1-53-40-24-25-41(53)45(29-8-16-33(17-9-29)49(60)61)39-23-21-37(52-39)43(27-4-12-31(13-5-27)47(56)57)35-19-18-34(50-35)42(26-2-10-30(11-3-26)46(54)55)36-20-22-38(51-36)44(40)28-6-14-32(15-7-28)48(58)59/h2-25,50H,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)