tBuBrettPhos Pd G6 TES
Product Information
Molecular Formula
C43H66BrO4PPdSi
Molecular Weight
892.37
Description
tBuBrettPhos Pd G6 TES is a G6 Buchwald precatalyst. The G6 precatalysts are air-stable, palladium-based oxidative addition complexes (OACs) that offer an alternative to the previously developed classes of palladacycle precatalysts. Unlike previous generations, the bulkiest biarylphosphine ligand precatalysts are readily prepared. These precatalysts have been shown to be effective for many reactions, including C-N, C-O, and C-F cross couplings.
Synonyms
tBuBrettPhos OAC precatalyst TES
IUPAC Name
bromopalladium(1+)ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium2-trimethylsilylethyl benzoate
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2[PH+](C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.C[Si](C)(C)CCOC(=O)C1=CC=[C-]C=C1.Br[Pd+]
InChI
InChI=1S/C31H49O2P.C12H17O2Si.BrH.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)121-15(2,3)10-9-14-12(13)11-7-5-4-6-8-11/h15-21H,1-14H35-8H,9-10H2,1-3H31H/q-1+2
InChI Key
XMCHCXYHRSEQIT-UHFFFAOYSA-N
Melting Point
>300 °C
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
14
Exact Mass
891.27644 g/mol
Monoisotopic Mass
891.27644 g/mol
Topological Polar Surface Area
44.8Ų
Heavy Atom Count
51
Formal Charge
1
Complexity
1070
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
3
Compound Is Canonicalized
Yes
