zinc 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diolate

Systemtic Name: zinc 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diolate Openeye Name: zinc 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diolate CAS Name: zinc 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diolate IUPAC Name: zinc 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diolate Traditional Name: zinc 10,20-bis(3,5-ditert-butylphenyl)porphine-5,15-diolate Formula: C48H50N4O2Zn MolecularWeight: 780.3452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)[O-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[O-])C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)[O-])C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[O-])C(C)(C)C.[Zn+2]

InChI

InChI=1S/C48H52N4O2.Zn/c1-45(2,3)29-21-27(22-30(25-29)46(4,5)6)41-33-13-17-37(49-33)43(53)39-19-15-35(51-39)42(28-23-31(47(7,8)9)26-32(24-28)48(10,11)12)36-16-20-40(52-36)44(54)38-18-14-34(41)50-38;/h13-26,53-54H,1-12H3;/q;+2/p-2