VPhos Pd G3
Product Information
Molecular Formula
C46H62NO4PPdS
Molecular Weight
862.45
Description
Buchwald palladacycle precatalyst with new biaryl(dialkyl)phosphine ligand, VPhos, has an improved activity profile for the reductive coupling of non-aromatic heterocyclic alkyl bromides. Its combined use with a surfactant system of octanoic acid/sodium octanoate enables Negishi coupling and access to diverse C(sp3)-C(sp2) cross-coupled products.
IUPAC Name
tert-butyl-[2-(2,4-ditert-butyl-6-methoxyphenyl)phenyl]-phenylphosphaniummethanesulfonic acidmethyl-(2-phenylphenyl)azanidepalladium(2+)
SMILES
CC(C)(C)C1=CC(=C(C(=C1)OC)C2=CC=CC=C2[PH+](C3=CC=CC=C3)C(C)(C)C)C(C)(C)C.C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd+2]
InChI
InChI=1S/C31H41OP.C13H11N.CH4O3S.Pd/c1-29(2,3)22-20-25(30(4,5)6)28(26(21-22)32-10)24-18-14-15-19-27(24)33(31(7,8)9)23-16-12-11-13-17-231-14-13-10-6-5-9-12(13)11-7-3-2-4-8-111-5(2,3)4/h11-21H,1-10H32-7,9-10H,1H31H3,(H,2,3,4)/q-2+2/p+1
InChI Key
ALMMQXBGFQJPPL-UHFFFAOYSA-O
Flash Point
Not applicable
Purity
95%
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
844.27807 g/mol
Monoisotopic Mass
844.27807 g/mol
Topological Polar Surface Area
73Ų
Heavy Atom Count
53
Formal Charge
1
Complexity
1260
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
4
Compound Is Canonicalized
Yes
