(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
OOPHNC−SOOO−Pd2+
EtherPhosphineSecondary amineSulfonic acid

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

Similar compounds

(SP-4-3)-[Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium1599466-87-185 % similar Xphos palladacycle gen. 41599466-81-572 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium1445085-82-468 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium1375325-68-063 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][2′-(dicyclohexylphosphino-κP)-N2,N2,N6,N6-tetramethyl[1,1′-biphenyl]-2,6-diamine](methanesulfonato-κO)palladium1447963-73-659 % similar (SP-4-4)-[2-[2-(Amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium1028206-60-155 % similar [2′,6′-Bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine787618-22-854 % similar (SP-4-3)-[Bis(1,1-dimethylethyl)[2′,4′,6′-tris(1-methylethyl)[1,1′-biphenyl]-2-yl]phosphine](methanesulfonato-κO)[2′-(methylamino-κN)[1,1′-biphenyl]-2-yl-κC]palladium1599466-89-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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