ethanenitrile; iridium; 6-phenyl-3H-pyridin-3-ide; triphenylphosphane; tris(fluoranyl)methanesulfonate

Systemtic Name: ethanenitrile; iridium; 6-phenyl-3H-pyridin-3-ide; triphenylphosphane; tris(fluoranyl)methanesulfonate Openeye Name: acetonitrile; iridium; 6-phenyl-3H-pyridin-3-ide; trifluoromethanesulfonate; triphenylphosphane CAS Name: acetonitrile; iridium; 6-phenyl-3H-pyridin-3-ide; trifluoromethanesulfonate; triphenylphosphine IUPAC Name: acetonitrile; iridium; 6-phenyl-3H-pyridin-3-ide; trifluoromethanesulfonate; triphenylphosphane Traditional Name: acetonitrile; iridium; 6-phenyl-3H-pyridin-3-ide; triphenylphosphine; triflate Formula: C50H41F3IrN2O3P2S-2 MolecularWeight: 1061.096872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#N.C1=CC=C(C=C1)C2=CC=[C-]C=N2.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.C(F)(F)(F)S(=O)(=O)[O-].[Ir]

Isomeric SMILES

CC#N.C1=CC=C(C=C1)C2=CC=[C-]C=N2.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.C(F)(F)(F)S(=O)(=O)[O-].[Ir]

InChI

InChI=1S/2C18H15P.C11H8N.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;1-2-3;2-1(3,4)8(5,6)7;/h2*1-15H;1-4,6-9H;1H3;(H,5,6,7);/q;;-1;;;/p-1