N-XantPhos Pd G4
Product Information
Molecular Formula
C50H42N2O4P2PdS
Molecular Weight
935.31
Description
N-XantPhos Pd G4 is a fourth generation (G4) Buchwald precatalyst that is similar to the third generation (G3) precatalysts except that the amino group on the biphenyl backbone is methylated. This modification helps to prevent the limitations found when using the third generation precatalysts. It is air, moisture, and thermally-stable and shows good solubility in common organic solvents.
Synonyms
N-XantPhos Pd G4, 95%; 4,6-BIS(DIPHENYLPHOSPHANYL)-10H-PHENOXAZINE; [2'-(METHYLAMINO)-[1,1'-BIPHENYL]-2-YL]PALLADIO METHANESULFONATE
IUPAC Name
(6-diphenylphosphanyl-10H-phenoxazin-4-yl)-diphenylphosphanemethanesulfonic acidN-methyl-2-phenylanilinepalladium
SMILES
CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC4=C3OC5=C(N4)C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7.[Pd]
InChI
InChI=1S/C36H27NOP2.C13H12N.CH4O3S.Pd/c1-5-15-27(16-6-1)39(28-17-7-2-8-18-28)33-25-13-23-31-35(33)38-36-32(37-31)24-14-26-34(36)40(29-19-9-3-10-20-29)30-21-11-4-12-22-301-14-13-10-6-5-9-12(13)11-7-3-2-4-8-111-5(2,3)4/h1-26,37H2-7,9-10,14H,1H31H3,(H,2,3,4)/q-1
InChI Key
OQQRQVVPJXWDCA-UHFFFAOYSA-N
Flash Point
Not applicable
Purity
95%
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
8
Exact Mass
935.14536 g/mol
Monoisotopic Mass
935.14536 g/mol
Topological Polar Surface Area
96Ų
Heavy Atom Count
60
Formal Charge
-1
Complexity
1130
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
