BrettPhos Pd G3

Catalog Number	ACM1470372598
CAS	1470372-59-8
Structure
Synonyms	Methanesulfonato2-Dicyclohexylphosphino-3,6-dimethoxy-2'-4' -6'-tri-i-propyl-1,1'-bipheny)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)
Molecular Weight	907.5
Molecular Formula	C48H67NO5PPdS
Canonical SMILES	CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChI	InChI=1S/C35H53O2P.C12H10N.CH4O3S.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;
InChI Key	QUEIWHJXJNGIMT-UHFFFAOYSA-N
Melting Point	150-193 °C
Purity	98%
Appearance	Yellow to beige powder
Complexity	1090
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	906.35124
Heavy Atom Count	57
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Monoisotopic Mass	906.35124
Rotatable Bond Count	10
Topological Polar Surface Area	107 Ų