AdBrettPhos Pd G3

Inquiry

Molecular Formula:

C56H74NO5PPdS

Molecular Weight:

1010.65

CAS Number:

1445972-29-1

Catalog Number:

1445972-29-1

Product Information

Molecular Formula:

C56H74NO5PPdS

Molecular Weight:

1010.65

Description

Buchwald 3rd Generation Pd Precatalyst adorned by the bulk di-adamntyl BrettPhos ligand. This complex has been used in the monoarylation of ammonia, displaying apptitude for otherwise difficult 5-member heterocyclic substrates.Mild and Highly Selective Palladium-Catalyzed Monoarylation of Ammonia Enabled by the Use of Bulky Biarylphosphine Ligands and Palladacycle Precatalysts

Synonyms

Di-Ad-BrettPhos-G3-Palladacycle,[2-(Di-1-adamantylphosphino)-2',4',6'-triisopropyl-3,6-dimethoxybiphenyl][2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesulfonate

IUPAC Name

bis(1-adamantyl)-[3,6-dimethoxy-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=C(C=CC(=C2P(C34CC5CC(C3)CC(C5)C4)C67CC8CC(C6)CC(C8)C7)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

InChI

InChI=1S/C43H61O2P.C12H10N.CH4O3S.Pd/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-4313-12-9-5-4-8-11(12)10-6-2-1-3-7-101-5(2,3)4/h9-10,17-18,25-33H,11-16,19-24H2,1-8H31-6,8-9H,13H21H3,(H,2,3,4)/q-1

InChI Key

UINTUPLALLRRLD-UHFFFAOYSA-N

Melting Point

251-253 °C

Flash Point

Not applicable

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

1010.41384 g/mol

Monoisotopic Mass

1010.41384 g/mol

Topological Polar Surface Area

107Å²

Heavy Atom Count

Formal Charge

-1

Complexity

1380

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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AdBrettPhos Pd G3

Product Information

Computed Properties

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