bis(dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane) (acetyloxy)palladio acetate

• ChemBase ID: 135712
• Molecular Formular: C70H104O4P2Pd
• Molecular Mass: 1177.939882
• Monoisotopic Mass: 1176.64447107
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.CC(=O)O[Pd]OC(=O)C
• Canonical SMILES: CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C.CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C.CC(=O)O[Pd]OC(=O)C
• InChI: InChI=1S/2C33H49P.2C2H4O2.Pd/c2*1-23(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;2*1-2(3)4;/h2*13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);/q;;;;+2/p-2
• InChIKey: DGOVZEZYDRSUGK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane) (acetyloxy)palladio acetate
• IUPAC Traditional name: bis(xphos) (acetyloxy)palladio acetate
• Synonyms: ChemDose™, Palladium(II) acetate-X-Phos(Pd:P 1:2) impregnated tablets; ChemDose™, Pd(OAc)2-X-Phos(Pd:P 1:2) impregnated tablets; Palladium(II) acetate-X-Phos(Pd:P 1:2), ChemDose™ tablets; ChemDose™，Pd(OAc)2-X-Phos(Pd:P 1:2) 浸渍片剂; ChemDose™，乙酸钯(II)-X-Phos(Pd:P 1:2) 浸渍片剂; 乙酸钯(II)-X-Phos(Pd:P 1:2)，ChemDose™ 片剂

Database IDs

• MDL Number: MFCD11045397
• PubChem SID: 162229985
• PubChem CID: 71309389

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.071707
• LogD (pH = 7.4): 10.197986
• Log P: 10.3948
• Molar Refractivity: 151.7063 cm^3
• Polarizability: 61.180626 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H351
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Matrix: Magnesium aluminometasilicate base material

DETAILS

Sigma Aldrich - 694061

Legal Information
ChemDose is a trademark of Reaxa Ltd.