BrettPhosPdG4

Catalog Number	ACM1599466837-1
CAS	1599466-83-7
Structure
Synonyms	Dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
Molecular Weight	921.5
Molecular Formula	C49H69NO5PPdS
Canonical SMILES	CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2[PH+](C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd+2]
InChI	InChI=1S/C35H53O2P.C13H11N.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;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h19-25,27-28H,9-18H2,1-8H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;+2/p+1
InChI Key	MCTHQIRELULCCH-UHFFFAOYSA-O
Purity	98%
Appearance	Powder
Exact Mass	920.36689
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Monoisotopic Mass	920.36689
Rotatable Bond Count	9
Topological Polar Surface Area	82.2 Ų