zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oxepine-2,7-dione

Systemtic Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oxepine-2,7-dione Openeye Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oxepine-2,7-dione CAS Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenyl-5-porphyrin-22,24-diidyl)oxepin-2,7-dione IUPAC Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)oxepine-2,7-dione Traditional Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphine-22,24-diid-5-yl)oxepin-2,7-quinone Formula: C52H42N4O3Zn MolecularWeight: 836.32388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=O)OC1=O)C(C)(C)C)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=CC=C7)C=C5)C8=CC=CC=C8)[N-]4)C9=CC=CC=C9.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=O)OC1=O)C(C)(C)C)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=CC=C7)C=C5)C8=CC=CC=C8)[N-]4)C9=CC=CC=C9.[Zn+2]

InChI

InChI=1S/C52H44N4O3.Zn/c1-51(2,3)35-30-34(48(52(4,5)6)50(58)59-49(35)57)47-42-28-26-40(55-42)45(32-18-12-8-13-19-32)38-24-22-36(53-38)44(31-16-10-7-11-17-31)37-23-25-39(54-37)46(33-20-14-9-15-21-33)41-27-29-43(47)56-41;/h7-30H,1-6H3,(H2,53,54,55,56,57,58);/q;+2/p-2