Synonyms
[Palladacycle Gen. 4];1810068-35-9;Methanesulfonato(2-bis(3,5-di(trifluoromethyl)phenylphosphino)-3,6-dimethoxy-2',6'-bis(dimethylamino)-1,1'-biphenyl )(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II);
IUPAC Name
[2-[2,6-bis(dimethylamino)phenyl]-3,6-dimethoxyphenyl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+);
Molecular Weight
1141.339g/mol
Molecular Formula
C48H45F12N3O5PPdS+;
Canonical SMILES
C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CN(C)C1=C(C(=CC=C1)N(C)C)C2=C(C=CC(=C2[PH+](C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)OC)OC.CS(=O)(=O)O.[Pd+2];
InChI
InChI=1S/C34H29F12N2O2P.C13H11N.CH4O3S.Pd/c1-47(2)24-8-7-9-25(48(3)4)28(24)29-26(49-5)10-11-27(50-6)30(29)51(22-14-18(31(35,36)37)12-19(15-22)32(38,39)40)23-16-20(33(41,42)43)13-21(17-23)34(44,45)46;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h7-17H,1-6H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2/p+1;
InChI Key
RWCHWNJDFGWFOD-UHFFFAOYSA-O;
Complexity
1720
Covalently-Bonded Unit Count
4
Exact Mass
1140.166g/mol
Formal Charge
1
H-Bond Acceptor
21
H-Bond Donor
1
Heavy Atom Count
71
Monoisotopic Mass
1140.166g/mol
Rotatable Bond Count
8
Topological Polar Surface Area
88.7A^2
