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)

Catalog Number	ACM2009020384-1
CAS	2009020-38-4
Synonyms	RockPhos Palladacycle Gen. 3
Molecular Weight	839.4
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
Purity	98%
Appearance	Brown powder
Complexity	1010
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	838.32502
Heavy Atom Count	52
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Monoisotopic Mass	838.32502
Rotatable Bond Count	9
Topological Polar Surface Area	98 Ų