[2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)palladium

C₅₂H₄₅NO₄P₂PdSCAS 1445085-97-1948.36 g/mol

Open in Covalent MOL file

Primary Amine Sulfone

Properties

Molecular formula: C₅₂H₄₅NO₄P₂PdS
Molar mass: 948.36 g/mol
Exact mass: 947.1579 Da
logP: 9.53Crippen estimate
Polar surface area: 92.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 7

Identifiers

CAS number

1445085-97-1

SMILES

CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]

InChIKey

OIQIZOZMASPGRN-UHFFFAOYSA-M

InChI

InChI=1S/C39H32OP2.C12H10N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h3-28H,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][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO)-
Xantphos pd G3

Work with [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-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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