3-diphenylphosphanylpropyl(diphenyl)phosphane; ethanenitrile; palladium(2+); tris(fluoranyl)methanesulfonate

Systemtic Name: 3-diphenylphosphanylpropyl(diphenyl)phosphane; ethanenitrile; palladium(2+); tris(fluoranyl)methanesulfonate Openeye Name: acetonitrile; 3-diphenylphosphanylpropyl(diphenyl)phosphane; palladium(2+); trifluoromethanesulfonate CAS Name: acetonitrile; 3-diphenylphosphinopropyl(diphenyl)phosphine; palladium(2+); trifluoromethanesulfonate IUPAC Name: acetonitrile; 3-diphenylphosphanylpropyl(diphenyl)phosphane; palladium(2+); trifluoromethanesulfonate Traditional Name: acetonitrile; 3-diphenylphosphinopropyl(diphenyl)phosphine; palladium(2+); ditriflate Formula: C60H58F6N2O6P4PdS2 MolecularWeight: 1311.547783

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC#N.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Pd+2]

Isomeric SMILES

CC#N.CC#N.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Pd+2]

InChI

InChI=1S/2C27H26P2.2C2H3N.2CHF3O3S.Pd/c2*1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-12,14-21H,13,22-23H2;2*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2