(t-Bu)PhCPhos Pd G3

Inquiry

Molecular Formula:

C39H46N3O3PPdS

Molecular Weight:

774.26

CAS Number:

1661042-31-4

Catalog Number:

1661042-31-4

Product Information

Molecular Formula:

C39H46N3O3PPdS

Molecular Weight:

774.26

Description

As the Pd G3 complex, this ligand from the Buchwald group offers best-in-class performance in the arylation of sterically hindered primary amines.

IUPAC Name

2-[2-[tert-butyl(phenyl)phosphanyl]phenyl]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diaminemethanesulfonic acidpalladium2-phenylaniline

Canonical SMILES

CC(C)(C)P(C1=CC=CC=C1)C2=CC=CC=C2C3=C(C=CC=C3N(C)C)N(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChI

InChI=1S/C26H33N2P.C12H10N.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)713-12-9-5-4-8-11(12)10-6-2-1-3-7-101-5(2,3)4/h8-19H,1-7H31-6,8-9H,13H21H3,(H,2,3,4)/q-1

InChI Key

OZIFSKXMWZAJSP-UHFFFAOYSA-N

Flash Point

Not applicable

Purity

≥95%

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

774.21106 g/mol

Monoisotopic Mass

774.21106 g/mol

Topological Polar Surface Area

95.2Å²

Heavy Atom Count

Formal Charge

-1

Complexity

924

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

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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 G3

Product Information

Computed Properties

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