zinc 2-[10,20-bis(3,5-ditert-butylphenyl)porphyrin-5-yl]-6-octyl-1,3-bis(oxidanylidene)pyrrolo[3,4-f]isoindole-5,7-diolate

Systemtic Name: zinc 2-[10,20-bis(3,5-ditert-butylphenyl)porphyrin-5-yl]-6-octyl-1,3-bis(oxidanylidene)pyrrolo[3,4-f]isoindole-5,7-diolate Openeye Name: zinc 2-[10,20-bis(3,5-ditert-butylphenyl)porphyrin-5-yl]-6-octyl-1,3-dioxo-pyrrolo[3,4-f]isoindole-5,7-diolate CAS Name: zinc 2-[10,20-bis(3,5-ditert-butylphenyl)-5-porphyrinyl]-6-octyl-1,3-dioxopyrrolo[3,4-f]isoindole-5,7-diolate IUPAC Name: zinc 2-[10,20-bis(3,5-ditert-butylphenyl)porphyrin-5-yl]-6-octyl-1,3-dioxopyrrolo[3,4-f]isoindole-5,7-diolate Traditional Name: zinc 2-[10,20-bis(3,5-ditert-butylphenyl)porphin-5-yl]-1,3-diketo-6-octyl-pyrrol[3,4-f]isoindole-5,7-diolate Formula: C66H70N6O4Zn MolecularWeight: 1076.7088

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=C2C=C3C(=CC2=C1[O-])C(=O)N(C3=O)C4=C5C=CC(=N5)C(=C6C=CC(=N6)C=C7C=CC(=N7)C(=C8C=CC4=N8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)[O-].[Zn+2]

Isomeric SMILES

CCCCCCCCN1C(=C2C=C3C(=CC2=C1[O-])C(=O)N(C3=O)C4=C5C=CC(=N5)C(=C6C=CC(=N6)C=C7C=CC(=N7)C(=C8C=CC4=N8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)[O-].[Zn+2]

InChI

InChI=1S/C66H72N6O4.Zn/c1-14-15-16-17-18-19-28-71-59(73)46-36-48-49(37-47(46)60(71)74)62(76)72(61(48)75)58-54-26-24-52(69-54)56(38-29-40(63(2,3)4)33-41(30-38)64(5,6)7)50-22-20-44(67-50)35-45-21-23-51(68-45)57(53-25-27-55(58)70-53)39-31-42(65(8,9)10)34-43(32-39)66(11,12)13;/h20-27,29-37,73-74H,14-19,28H2,1-13H3;/q;+2/p-2