zinc (E)-3-[15-[(E)-2-cyanoethenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diid-5-yl]prop-2-enenitrile

Systemtic Name: zinc (E)-3-[15-[(E)-2-cyanoethenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diid-5-yl]prop-2-enenitrile Openeye Name: zinc (E)-3-[15-[(E)-2-cyanovinyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diid-5-yl]prop-2-enenitrile CAS Name: zinc (E)-3-[15-[(E)-2-cyanoethenyl]-10,20-bis(3,5-ditert-butylphenyl)-5-porphyrin-22,23-diidyl]-2-propenenitrile IUPAC Name: zinc (E)-3-[15-[(E)-2-cyanoethenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,23-diid-5-yl]prop-2-enenitrile Traditional Name: zinc (E)-3-[15-[(E)-2-cyanovinyl]-10,20-bis(3,5-ditert-butylphenyl)porphine-22,23-diid-5-yl]acrylonitrile Formula: C54H54N6Zn MolecularWeight: 852.45576

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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=CC#N)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)C=CC#N)[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/C#N)C=C5)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=C4)/C=C/C#N)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C54H54N6.Zn/c1-51(2,3)35-27-33(28-36(31-35)52(4,5)6)49-45-21-17-41(57-45)39(15-13-25-55)43-19-23-47(59-43)50(34-29-37(53(7,8)9)32-38(30-34)54(10,11)12)48-24-20-44(60-48)40(16-14-26-56)42-18-22-46(49)58-42;/h13-24,27-32H,1-12H3;/q-2;+2/b15-13+,16-14+,41-39?,42-40?,43-39?,44-40?,49-45?,49-46?,50-47?,50-48?;