methyl 3-[15-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxidanylidene-propyl)-3,7,12,17-tetramethyl-porphyrin-23,24-diid-2-yl]propanoate; nickel(2+)

Systemtic Name: methyl 3-[15-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxidanylidene-propyl)-3,7,12,17-tetramethyl-porphyrin-23,24-diid-2-yl]propanoate; nickel(2+) Openeye Name: nickelous methyl 3-[15-[(E)-2-cyanovinyl]-8,13-diethyl-18-(3-methoxy-3-oxo-propyl)-3,7,12,17-tetramethyl-porphyrin-23,24-diid-2-yl]propanoate CAS Name: 3-[15-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-2-porphyrin-23,24-diidyl]propanoic acid methyl ester; nickel(2+) IUPAC Name: methyl 3-[15-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-23,24-diid-2-yl]propanoate; nickel(2+) Traditional Name: nickelous 3-[15-[(E)-2-cyanovinyl]-8,13-diethyl-18-(3-keto-3-methoxy-propyl)-3,7,12,17-tetramethyl-porphine-23,24-diid-2-yl]propionic acid methyl ester Formula: C39H41N5NiO4 MolecularWeight: 702.46734

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C(=C1[N-]2)C=CC#N)C)CCC(=O)OC)C(=C4C)CCC(=O)OC)C(=C3CC)C)C.[Ni+2]

Isomeric SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C(=C1[N-]2)/C=C/C#N)C)CCC(=O)OC)C(=C4C)CCC(=O)OC)C(=C3CC)C)C.[Ni+2]

InChI

InChI=1S/C39H41N5O4.Ni/c1-9-25-21(3)30-18-31-23(5)27(13-15-36(45)47-7)34(42-31)20-35-28(14-16-37(46)48-8)24(6)38(44-35)29(12-11-17-40)39-26(10-2)22(4)32(43-39)19-33(25)41-30;/h11-12,18-20H,9-10,13-16H2,1-8H3;/q-2;+2/b12-11+,30-18?,31-18?,32-19?,33-19?,34-20?,35-20?,38-29?,39-29?;