XPhos Palladacycle Gen. 4

Iupac Name：dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)

Molecular Weight：860.487

Modify Date.: 2023-04-20 07:13

1. Names and Identifiers

1.1 Name: XPhos Palladacycle Gen. 4
1.2 Synonyms: (2dicyclohexylphosphino2′,4′,6′triisopropyl1,1′biphenyl)[2(2′methylamino1,1′biphenyl)]palladium(II) methanesulfonate (SP-4-3)-[Dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine](methanesulfonato)[2'-(methylamino)[1,1'-biphenyl]-2-yl]palladium [2'-(Methylamino)-2-biphenylyl]palladium(1+) methanesulfonate - dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1:1) [Dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphoranyl](methanesulfonatato-κO)[2'-(methylazanidyl-κN)-2-biphenylyl-κC2]palladium Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-... Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) / XPhos Pd G4 Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II) / XPhos Pd G4 Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-methylamino-1,1'-biphenyl-2-yl)palladium(II),[XPhos Palladacycle Gen. 4] Xphos Palladacycle Gen.4 XPhos Pd G4

1.6 Inchi: InChI=1S/C33H49P.C13H12N.CH4O3S.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1

1.8 Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)[O-].[Pd+2]

1.9 Isomers Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)[O-].[Pd+2]

2. Properties

3. Other Information

3.0 Reactions: Palladium catalyst used in the Suzuki-Miyaura coupling of unstable boronic acids.

4. Computational chemical data

Molecular Weight: 860.487g/mol
Molecular Formula: C₄₇H₆₄NO₃PPdS
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 859.33793
Monoisotopic Mass: 859.33793
Complexity: 903
Rotatable Bond Count: 9
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 77.6
Heavy Atom Count: 54
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 4
CACTVS Substructure Key Fingerprint: AAADcfB+MAJAAAAAAAgAAAAAAAAAAAAAAAAwYMGDAAAAAAABUAAAHAwQAAAADQiJGASywILAACKAAiRCQHCCAAAhAgAIiIAIZIgIICLAkZGEIAhgkABIyAcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

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