tBuBrettPhos Pd G3
Product Information
Molecular Formula
C44H62NO5PPdS
Molecular Weight
854.43
Description
tBuBrettPhos Pd G3 has been used as a precatalyst for the N-arylation of amino acid esters with aryl triflates under mild reaction conditions and minimal racemization of the amino acid ester. It may also be used to catalyze the conversion of aryl halides to phenols in the presence of benzaldoxime as a hydroxide surrogate.
Synonyms
tert-BuBrettPhos-Pd-G3,[(2-Di-tert-butylphosphino-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesulfonate
IUPAC Name
ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanemethanesulfonic acidpalladium2-phenylaniline
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]
InChI
InChI=1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)1213-12-9-5-4-8-11(12)10-6-2-1-3-7-101-5(2,3)4/h15-21H,1-14H31-6,8-9H,13H21H3,(H,2,3,4)/q-1
InChI Key
VKLHIPFGYVFUGT-UHFFFAOYSA-N
Melting Point
119-131 °C
Flash Point
Not applicable
Purity
96%
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
10
Exact Mass
854.31994 g/mol
Monoisotopic Mass
854.31994 g/mol
Topological Polar Surface Area
107Ų
Heavy Atom Count
53
Formal Charge
-1
Complexity
1030
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
