[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium

C₃₉H₄₈NO₅PPdSCAS 1445085-82-4780.27 g/mol

Open in Covalent MOL file

Primary Amine Sulfone

Properties

Molecular formula: C₃₉H₄₈NO₅PPdS
Molar mass: 780.27 g/mol
Exact mass: 779.2026 Da
logP: 9.04Crippen estimate
Polar surface area: 101.7 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 7

Identifiers

CAS number

1445085-82-4

SMILES

COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]

InChIKey

AGPKJDBFYITZDC-UHFFFAOYSA-M

InChI

InChI=1S/C26H35O2P.C12H10N.CH4O3S.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1

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Names and synonyms

2 names

Palladium, [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)-
SPhos Pd G3

Work with [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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