zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphyrin-22,24-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphyrin-22,24-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphyrin-22,24-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphyrin-22,24-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphyrin-22,24-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-(2-phenylethynyl)porphine-22,24-diide Formula: C56H56N4Zn MolecularWeight: 850.47964

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C#CC7=CC=CC=C7)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=CC4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C#CC7=CC=CC=C7)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C56H56N4.Zn/c1-53(2,3)38-28-36(29-39(32-38)54(4,5)6)51-47-22-19-42(57-47)34-43-20-23-48(58-43)52(37-30-40(55(7,8)9)33-41(31-37)56(10,11)12)50-27-25-46(60-50)44(45-24-26-49(51)59-45)21-18-35-16-14-13-15-17-35;/h13-17,19-20,22-34H,1-12H3;/q-2;+2