VPhos Pd G3

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Molecular Formula:

C46H62NO4PPdS

Molecular Weight:

862.45

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+)

Canonical 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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

844.27807 g/mol

Monoisotopic Mass

844.27807 g/mol

Topological Polar Surface Area

73Å²

Heavy Atom Count

Formal Charge

Complexity

1260

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Concentration _(final)

Volume _(final)

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VPhos Pd G3

Product Information

Computed Properties

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