[(9Z)-5,15-bis(4-chlorophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21H-porphyrin-5-yl] 4-nitrobenzoate

Systemtic Name: [(9Z)-5,15-bis(4-chlorophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21H-porphyrin-5-yl] 4-nitrobenzoate Openeye Name: [(9Z)-5,15-bis(4-chlorophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21H-porphyrin-5-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(9Z)-5,15-bis(4-chlorophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21H-porphyrin-5-yl] ester IUPAC Name: [(9Z)-5,15-bis(4-chlorophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21H-porphyrin-5-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(9Z)-5,15-bis(4-chlorophenyl)-10,20-dimesityl-21H-porphin-5-yl] ester Formula: C57H43Cl2N5O4 MolecularWeight: 932.88842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(C6=CC=C2N6)(C7=CC=C(C=C7)Cl)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])C9=C(C=C(C=C9C)C)C)C1=CC=C(C=C1)Cl)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)C(=C4C=CC(=N4)/C(=C\5/C=CC(=N5)C(C6=CC=C2N6)(C7=CC=C(C=C7)Cl)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])/C9=C(C=C(C=C9C)C)C)C1=CC=C(C=C1)Cl)C

InChI

InChI=1S/C57H43Cl2N5O4/c1-31-27-33(3)51(34(4)28-31)54-45-21-19-43(60-45)53(37-7-13-40(58)14-8-37)44-20-22-46(61-44)55(52-35(5)29-32(2)30-36(52)6)48-24-26-50(63-48)57(49-25-23-47(54)62-49,39-11-15-41(59)16-12-39)68-56(65)38-9-17-42(18-10-38)64(66)67/h7-30,62H,1-6H3/b53-44?,54-45?,55-48+