copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphyrin-22,23-diide

Systemtic Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphyrin-22,23-diide Openeye Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphyrin-22,23-diide CAS Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphyrin-22,23-diide IUPAC Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphyrin-22,23-diide Traditional Name: cupric 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2H-porphine-22,23-diide Formula: C44H42CuN4 MolecularWeight: 690.37708

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=CC3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=CC1=N2)[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC=C(C=C7)C#C)C=C3)C.[Cu+2]

Isomeric SMILES

CC1(CC2=CC3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=CC1=N2)[N-]5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC=C(C=C7)C#C)C=C3)C.[Cu+2]

InChI

InChI=1S/C44H42N4.Cu/c1-10-27-11-13-28(14-12-27)40-35-17-15-32(45-35)24-34-26-44(8,9)39(47-34)25-33-16-18-36(46-33)41(38-20-19-37(40)48-38)29-21-30(42(2,3)4)23-31(22-29)43(5,6)7;/h1,11-25H,26H2,2-9H3;/q-2;+2