Synonyms
RockPhos Pd G3;[RockPhos Palladacycle];MFCD27952542;2009020-38-4;Methanesulfonato(2-(di-t-butylphosphino)-3-methoxy-6-methyl-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II);
IUPAC Name
ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline;
Molecular Weight
839.445g/mol
Molecular Formula
C44H63NO4PPdS-;
Canonical SMILES
CC1=C(C(=C(C=C1)OC)P(C(C)(C)C)C(C)(C)C)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd];
InChI
InChI=1S/C31H49OP.C12H10N.CH4O3S.Pd/c1-19(2)23-17-24(20(3)4)28(25(18-23)21(5)6)27-22(7)15-16-26(32-14)29(27)33(30(8,9)10)31(11,12)13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;;
InChI Key
QAHMIRGGAFFMDS-UHFFFAOYSA-N;
Complexity
1010
Covalently-Bonded Unit Count
4
Exact Mass
838.325g/mol
Formal Charge
-1
H-Bond Acceptor
6
H-Bond Donor
2
Heavy Atom Count
52
Monoisotopic Mass
838.325g/mol
Rotatable Bond Count
9
Topological Polar Surface Area
98A^2
