(Sp-4-3)-[[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium

C₄₄H₅₈NO₅PPdSCAS 1599466-85-9850.40 g/mol

Open in Covalent MOL file

Secondary Amine Sulfone

Properties

Molecular formula: C₄₄H₅₈NO₅PPdS
Molar mass: 850.40 g/mol
Exact mass: 849.2808 Da
logP: 11.05Crippen estimate
Polar surface area: 87.7 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 10

Identifiers

CAS number

1599466-85-9

SMILES

CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)[O-].[Pd+2]

InChIKey

SQAROTSTPFXDOK-UHFFFAOYSA-M

InChI

InChI=1S/C30H43O2P.C13H12N.CH4O3S.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h11-13,18-25H,5-10,14-17H2,1-4H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1

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Names and synonyms

2 names

Palladium, [[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]-, (SP-4-3)-
RuPhosPdG4

Work with (Sp-4-3)-[[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]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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