zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)ethenyl]porphyrin-22,23-diide

Systemtic Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)ethenyl]porphyrin-22,23-diide Openeye Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)vinyl]porphyrin-22,23-diide CAS Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)ethenyl]porphyrin-22,23-diide IUPAC Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)ethenyl]porphyrin-22,23-diide Traditional Name: zinc 5,15-bis(3,5-ditert-butylphenyl)-10-[(E)-2-(4-nitrophenyl)vinyl]porphine-22,23-diide Formula: C56H57N5O2Zn MolecularWeight: 897.49308

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C=CC8=CC=C(C=C8)[N+](=O)[O-])[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)/C=C/C8=CC=C(C=C8)[N+](=O)[O-])[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C56H57N5O2.Zn/c1-53(2,3)37-27-35(28-38(31-37)54(4,5)6)51-47-21-16-41(57-47)33-42-17-22-48(58-42)52(36-29-39(55(7,8)9)32-40(30-36)56(10,11)12)50-26-24-46(60-50)44(45-23-25-49(51)59-45)20-15-34-13-18-43(19-14-34)61(62)63;/h13-33H,1-12H3;/q-2;+2/b20-15+,41-33?,42-33?,45-44?,46-44?,51-47?,51-49?,52-48?,52-50?;