ethanenitrile; 1-ethenyl-4-methyl-benzene; iridium(3+); 2-phenylpyridine; triphenylphosphane; tris(fluoranyl)methanesulfonate

Systemtic Name: ethanenitrile; 1-ethenyl-4-methyl-benzene; iridium(3+); 2-phenylpyridine; triphenylphosphane; tris(fluoranyl)methanesulfonate Openeye Name: acetonitrile; iridium(3+); 1-methyl-4-vinyl-benzene; 2-phenylpyridine; trifluoromethanesulfonate; triphenylphosphane CAS Name: acetonitrile; 1-ethenyl-4-methylbenzene; iridium(3+); 2-phenylpyridine; trifluoromethanesulfonate; triphenylphosphine IUPAC Name: acetonitrile; 1-ethenyl-4-methylbenzene; iridium(3+); 2-phenylpyridine; trifluoromethanesulfonate; triphenylphosphane Traditional Name: acetonitrile; iridium(3+); 1-methyl-4-vinyl-benzene; 2-phenylpyridine; triphenylphosphine; triflate Formula: C59H50F3IrN2O3P2S MolecularWeight: 1178.264632

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC1=CC=C(C=C1)C=[CH-].C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C([C-]=C1)C2=CC=CC=N2.C(F)(F)(F)S(=O)(=O)[O-].[Ir+3]

Isomeric SMILES

CC#N.CC1=CC=C(C=C1)C=[CH-].C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C([C-]=C1)C2=CC=CC=N2.C(F)(F)(F)S(=O)(=O)[O-].[Ir+3]

InChI

InChI=1S/2C18H15P.C11H8N.C9H9.C2H3N.CHF3O3S.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-9-6-4-8(2)5-7-9;1-2-3;2-1(3,4)8(5,6)7;/h2*1-15H;1-6,8-9H;1,3-7H,2H3;1H3;(H,5,6,7);/q;;2*-1;;;+3/p-1