zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diolate

Systemtic Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diolate Openeye Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diolate CAS Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenyl-5-porphyrinyl)oxepin-2,7-diolate IUPAC Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphyrin-5-yl)oxepine-2,7-diolate Traditional Name: zinc 3,6-ditert-butyl-4-(10,15,20-triphenylporphin-5-yl)oxepin-2,7-diolate Formula: C52H42N4O3Zn MolecularWeight: 836.32388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(OC(=C(C(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C(C)(C)C)[O-])[O-].[Zn+2]

Isomeric SMILES

CC(C)(C)C1=C(OC(=C(C(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C(C)(C)C)[O-])[O-].[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;/h7-30,57-58H,1-6H3;/q;+2/p-2