chempirical

(Sp-4-4)-[2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium

C38H53ClNO2PPdCAS 1028206-60-1728.69 g/mol

Open in Covalent MOL file
OOPH2NC−Cl−Pd2+
EtherPhosphinePrimary amine

Properties

Molecular formula
C38H53ClNO2PPd
Molar mass
728.69 g/mol
Exact mass
727.2537 Da
logP
6.69Crippen estimate
Polar surface area
44.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
10

Identifiers

CAS number
1028206-60-1
SMILES
CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.NCCc1[c-]cccc1.[Cl-].[Pd+2]
InChIKey
ZBIAIXFGBSQSTB-UHFFFAOYSA-M
InChI
InChI=1S/C30H43O2P.C8H10N.ClH.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;9-7-6-8-4-2-1-3-5-8;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1

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Names and synonyms

2 names
  • Palladium, [2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloro-, (SP-4-4)-
  • Ruphos palladium (II) phenethylamine chloride

Work with (Sp-4-4)-[2-[2-(amino-κN)ethyl]phenyl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium

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-4-4)-[2-[2-(amino-κN)ethyl]phenyl-κC]chloro[dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP]palladium1028206-58-783 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine-κP]chloropalladium1375325-68-074 % similar [2′,6′-Bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine787618-22-863 % similar Brettphospalladacycle1148148-01-956 % similar Xphos pd G11028206-56-555 % similar (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]palladium1599466-85-955 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium1445085-82-448 % similar Sphos657408-07-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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