zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphyrin-22,24-diid-2-one

Systemtic Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphyrin-22,24-diid-2-one Openeye Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphyrin-22,24-diid-2-one CAS Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-2-porphyrin-22,24-diidone IUPAC Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethylporphyrin-22,24-diid-2-one Traditional Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-3,3-dimethyl-porphine-22,24-diid-2-one Formula: C44H40N4OZn MolecularWeight: 706.2236

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC(=CC(=N2)C1=O)[N-]5)C6=CC=C(C=C6)C#C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C.[Zn+2]

Isomeric SMILES

CC1(C2=CC3=CC=C([N-]3)C(=C4C=CC(=N4)C(=C5C=CC(=CC(=N2)C1=O)[N-]5)C6=CC=C(C=C6)C#C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C.[Zn+2]

InChI

InChI=1S/C44H41N4O.Zn/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