Synonyms
JackiePhos Palladacycle;JackiePhos Pd G3, 95%;MFCD22572672;2102544-35-2;
IUPAC Name
bis[3,5-bis(trifluoromethyl)phenyl]-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline;
Molecular Weight
1167.417g/mol
Molecular Formula
C52H51F12NO5PPdS-;
Canonical SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(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)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd];
InChI
InChI=1S/C39H37F12O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-11-29(20(3)4)33(30(12-22)21(5)6)34-31(52-7)9-10-32(53-8)35(34)54(27-15-23(36(40,41)42)13-24(16-27)37(43,44)45)28-17-25(38(46,47)48)14-26(18-28)39(49,50)51;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-21H,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;;
InChI Key
VUXQLXUMYKLNDY-UHFFFAOYSA-N;
Complexity
1520
Covalently-Bonded Unit Count
4
Exact Mass
1166.207g/mol
Formal Charge
-1
H-Bond Acceptor
19
H-Bond Donor
2
Heavy Atom Count
73
Monoisotopic Mass
1166.207g/mol
Rotatable Bond Count
10
Topological Polar Surface Area
107A^2
