4-(2-methylheptan-2-yl)-2-[5-(2-methylheptan-2-yl)-2-oxidanidyl-phenyl]sulfanyl-phenolate; nickel(3+)

Systemtic Name: 4-(2-methylheptan-2-yl)-2-[5-(2-methylheptan-2-yl)-2-oxidanidyl-phenyl]sulfanyl-phenolate; nickel(3+) Openeye Name: nickelic 4-(1,1-dimethylhexyl)-2-[5-(1,1-dimethylhexyl)-2-oxido-phenyl]sulfanyl-phenolate CAS Name: 4-(2-methylheptan-2-yl)-2-[[5-(2-methylheptan-2-yl)-2-oxidophenyl]thio]phenolate; nickel(3+) IUPAC Name: 4-(2-methylheptan-2-yl)-2-[5-(2-methylheptan-2-yl)-2-oxidophenyl]sulfanylphenolate; nickel(3+) Traditional Name: nickelic 4-(1,1-dimethylhexyl)-2-[[5-(1,1-dimethylhexyl)-2-oxido-phenyl]thio]phenolate Formula: C56H80NiO4S2- MolecularWeight: 940.0554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CCCCC)[O-].CCCCCC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CCCCC)[O-].[Ni+3]

Isomeric SMILES

CCCCCC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CCCCC)[O-].CCCCCC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CCCCC)[O-].[Ni+3]

InChI

InChI=1S/2C28H42O2S.Ni/c2*1-7-9-11-17-27(3,4)21-13-15-23(29)25(19-21)31-26-20-22(14-16-24(26)30)28(5,6)18-12-10-8-2;/h2*13-16,19-20,29-30H,7-12,17-18H2,1-6H3;/q;;+3/p-4