(t-Bu)PhCPhos Pd G4

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Molecular Formula:

C40H48N3O3PPdS

Molecular Weight:

788.29

Product Information

Molecular Formula:

C40H48N3O3PPdS

Molecular Weight:

788.29

Description

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.

IUPAC Name

[2-[2,6-bis(dimethylamino)phenyl]phenyl]-tert-butyl-phenylphosphaniummethanesulfonic acidmethyl-(2-phenylphenyl)azanidepalladium(2+)

Canonical SMILES

CC(C)(C)[PH+](C1=CC=CC=C1)C2=CC=CC=C2C3=C(C=CC=C3N(C)C)N(C)C.C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd+2]

InChI

InChI=1S/C26H33N2P.C13H11N.CH4O3S.Pd/c1-26(2,3)29(20-14-9-8-10-15-20)24-19-12-11-16-21(24)25-22(27(4)5)17-13-18-23(25)28(6)71-14-13-10-6-5-9-12(13)11-7-3-2-4-8-111-5(2,3)4/h8-19H,1-7H32-7,9-10H,1H31H3,(H,2,3,4)/q-2+2/p+1

InChI Key

BCHACYPSFIICEA-UHFFFAOYSA-O

Flash Point

Not applicable

Purity

95%

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

788.22671 g/mol

Monoisotopic Mass

788.22671 g/mol

Topological Polar Surface Area

70.2Å²

Heavy Atom Count

Formal Charge

Complexity

1120

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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(t-Bu)PhCPhos Pd G4

Product Information

Computed Properties

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