copper 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-porphyrin-23-id-2-olate

Systemtic Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-porphyrin-23-id-2-olate Openeye Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-porphyrin-23-id-2-olate CAS Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2-porphyrin-23-idolate IUPAC Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethylporphyrin-23-id-2-olate Traditional Name: cupric 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-porphin-23-id-2-olate Formula: C42H39CuIN4O MolecularWeight: 806.23573

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=NC(=C1[O-])C=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2)C=C5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)[N-]4)C7=CC=C(C=C7)I)C.[Cu+2]

Isomeric SMILES

CC1(C2=NC(=C1[O-])C=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C2)C=C5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)[N-]4)C7=CC=C(C=C7)I)C.[Cu+2]

InChI

InChI=1S/C42H40IN4O.Cu/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24;/h9-23H,1-8H3,(H-,44,45,46,47,48);/q-1;+2/p-1