chempirical

Xphos palladacycle gen. 4

C47H64NO3PPdSCAS 1599466-81-5860.49 g/mol

Open in Covalent MOL file
PHNC−SOOO−Pd2+
PhosphineSecondary amineSulfonic acid

Properties

Molecular formula
C47H64NO3PPdS
Molar mass
860.49 g/mol
Exact mass
859.3379 Da
logP
12.85Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
9

Hazards

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

Identifiers

CAS number
1599466-81-5
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)[O-].[Pd+2]
InChIKey
HCFUQXFUHNOJLY-UHFFFAOYSA-M
InChI
InChI=1S/C33H49P.C13H12N.CH4O3S.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Xphos palladacycle gen. 4

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)-[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]palladium1599466-89-375 % similar (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]palladium1599466-87-173 % 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]palladium1599466-85-972 % similar [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine-κP](methanesulfonato-κO)palladium1445085-82-457 % 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)palladium1447963-73-657 % similar Xphos564483-18-754 % similar Xphos pd G11028206-56-549 % similar 2'-Dicyclohexylphosphino-2,6-di-I-propyl-4-sulfonato-1,1'-biphenylhydratesodiumsalt870245-84-448 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook