[2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphanylidene-cyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane; ethanenitrile; palladium(2+); tris(fluoranyl)methanesulfonate

Systemtic Name: [2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphanylidene-cyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane; ethanenitrile; palladium(2+); tris(fluoranyl)methanesulfonate Openeye Name: acetonitrile; [2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphanylidene-cyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane; palladium(2+); trifluoromethanesulfonate CAS Name: acetonitrile; [2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphinylidene-1-cyclobut-2-enylidene]-(2,4,6-tritert-butylphenyl)phosphine; palladium(2+); trifluoromethanesulfonate IUPAC Name: acetonitrile; [2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane; palladium(2+); trifluoromethanesulfonate Traditional Name: acetonitrile; [2,3-diphenyl-4-(2,4,6-tritert-butylphenyl)phosphinylidene-cyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphine; palladium(2+); ditriflate Formula: C58H74F6N2O6P2PdS2 MolecularWeight: 1241.705901

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC#N.CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)P=C2C(=C(C2=PC3=C(C=C(C=C3C(C)(C)C)C(C)(C)C)C(C)(C)C)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Pd+2]

Isomeric SMILES

CC#N.CC#N.CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)P=C2C(=C(C2=PC3=C(C=C(C=C3C(C)(C)C)C(C)(C)C)C(C)(C)C)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Pd+2]

InChI

InChI=1S/C52H68P2.2C2H3N.2CHF3O3S.Pd/c1-47(2,3)35-29-37(49(7,8)9)43(38(30-35)50(10,11)12)53-45-41(33-25-21-19-22-26-33)42(34-27-23-20-24-28-34)46(45)54-44-39(51(13,14)15)31-36(48(4,5)6)32-40(44)52(16,17)18;2*1-2-3;2*2-1(3,4)8(5,6)7;/h19-32H,1-18H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2