zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]porphyrin-21,22-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]porphyrin-21,22-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-styryl]porphyrin-21,22-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]porphyrin-21,22-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-2-phenylethenyl]porphyrin-21,22-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10,20-bis[(E)-styryl]porphine-21,22-diide Formula: C64H64N4Zn MolecularWeight: 954.62876

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C=CC7=CC=CC=C7)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)C=CC9=CC=CC=C9)[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)/C=C/C7=CC=CC=C7)C=C5)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C=C4)/C=C/C9=CC=CC=C9)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C64H64N4.Zn/c1-61(2,3)45-35-43(36-46(39-45)62(4,5)6)59-55-31-27-51(65-55)49(25-23-41-19-15-13-16-20-41)53-29-33-57(67-53)60(44-37-47(63(7,8)9)40-48(38-44)64(10,11)12)58-34-30-54(68-58)50(52-28-32-56(59)66-52)26-24-42-21-17-14-18-22-42;/h13-40H,1-12H3;/q-2;+2/b25-23+,26-24+,51-49?,52-50?,53-49?,54-50?,59-55?,59-56?,60-57?,60-58?;