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

Systemtic Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphyrin-23-id-2-olate Openeye Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphyrin-23-id-2-olate CAS Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2-porphyrin-23-idolate IUPAC Name: copper 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethylporphyrin-23-id-2-olate Traditional Name: cupric 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphin-23-id-2-olate Formula: C44H40CuN4O MolecularWeight: 704.3606

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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)C#C)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)C#C)C.[Cu+2]

InChI

InChI=1S/C44H41N4O.Cu/c1-10-26-11-13-27(14-12-26)39-33-17-15-31(45-33)24-37-41(49)44(8,9)38(48-37)25-32-16-18-34(46-32)40(36-20-19-35(39)47-36)28-21-29(42(2,3)4)23-30(22-28)43(5,6)7;/h1,11-25H,2-9H3,(H-,45,46,47,48,49);/q-1;+2/p-1