ethanenitrile; iridium; triphenylphosphane; tris(fluoranyl)methanesulfonate

Systemtic Name: ethanenitrile; iridium; triphenylphosphane; tris(fluoranyl)methanesulfonate Openeye Name: acetonitrile; iridium; trifluoromethanesulfonate; triphenylphosphane CAS Name: acetonitrile; iridium; trifluoromethanesulfonate; triphenylphosphine IUPAC Name: acetonitrile; iridium; trifluoromethanesulfonate; triphenylphosphane Traditional Name: acetonitrile; iridium; triphenylphosphine; triflate Formula: C41H36F3IrN2O3P2S- MolecularWeight: 947.960872

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC#N.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.CC#N.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.2C2H3N.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;2*1-2-3;2-1(3,4)8(5,6)7;/h2*1-15H;2*1H3;(H,5,6,7);/p-1