3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)oxepine-2,7-dione

Systemtic Name: 3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)oxepine-2,7-dione Openeye Name: 3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)oxepine-2,7-dione CAS Name: 3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)oxepin-2,7-dione IUPAC Name: 3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)oxepine-2,7-dione Traditional Name: 3,6-ditert-butyl-4-(10,15,20-triphenyl-23,24-dihydroporphin-5-yl)oxepin-2,7-quinone Formula: C52H44N4O3 MolecularWeight: 772.93076

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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=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)N4)C9=CC=CC=C9

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=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)N4)C9=CC=CC=C9

InChI

InChI=1S/C52H44N4O3/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/h7-30,53-54H,1-6H3