tBuXPhos Pd G3

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Molecular Formula:

C42H58NO3PPdS

Molecular Weight:

794.37

CAS Number:

1447963-75-8

Catalog Number:

1447963-75-8

Product Information

Molecular Formula:

C42H58NO3PPdS

Molecular Weight:

794.37

Description

tBuXPhos Pd G3 may be used to synthesize 4-cyano-7-azaindole from 4-chloro-7-azaindole by cyanation reaction. It may also be used for the α-arylation reaction of acetate esters at room temperature.

Synonyms

tBuXPhos-Pd-G3,[(2-Di-tert-butylphosphino-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphenyl)] palladium(II) methanesulfonate

IUPAC Name

ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanemethanesulfonic acidpalladium2-phenylaniline

Canonical SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C(C)(C)C)C(C)(C)C)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChI

InChI=1S/C29H45P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)1213-12-9-5-4-8-11(12)10-6-2-1-3-7-101-5(2,3)4/h13-21H,1-12H31-6,8-9H,13H21H3,(H,2,3,4)/q-1

InChI Key

IKNBBVYTGIKLPA-UHFFFAOYSA-N

Melting Point

130-140 °C

Flash Point

Not applicable

Purity

95% (dried basis)

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

794.29881 g/mol

Monoisotopic Mass

794.29881 g/mol

Topological Polar Surface Area

88.8Å²

Heavy Atom Count

Formal Charge

-1

Complexity

935

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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tBuXPhos Pd G3

Product Information

Computed Properties

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