4-{dicyclohexyl[dichloro({dicyclohexyl[4-(dimethylamino)phenyl]-λ5-phosphanyl})palladio]-λ5-phosphanyl}-N,N-dimethylaniline

• ChemBase ID: 141374
• Molecular Formular: C40H64Cl2N2P2Pd
• Molecular Mass: 812.223082
• Monoisotopic Mass: 810.29566468
• SMILES: CN(C)c1ccc(cc1)P(C1CCCCC1)(C1CCCCC1)[Pd](P(c1ccc(cc1)N(C)C)(C1CCCCC1)C1CCCCC1)(Cl)Cl
• Canonical SMILES: CN(c1ccc(cc1)P([Pd](P(c1ccc(cc1)N(C)C)(C1CCCCC1)C1CCCCC1)(Cl)Cl)(C1CCCCC1)C1CCCCC1)C
• InChI: InChI=1S/2C20H32NP.2ClH.Pd/c2*1-21(2)17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;;;/h2*13-16,18-19H,3-12H2,1-2H3;2*1H
• InChIKey: ZVLBDYRPWSIJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dicyclohexyl[dichloro({dicyclohexyl[4-(dimethylamino)phenyl]-λ^5-phosphanyl})palladio]-λ^5-phosphanyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{dicyclohexyl[dichloro({dicyclohexyl[4-(dimethylamino)phenyl]-λ^5-phosphanyl})palladio]-λ^5-phosphanyl}-N,N-dimethylaniline
• Synonyms: (A-caPhos)2 PdCl2; Bis[(dicyclohexyl)(4-dimethylaminophenyl)phosphine] palladium(II) chloride; 双[(二环己基)(4-二甲基氨苯基)膦]氯化钯(II)

Database IDs

• CAS Number: 945375-77-9
• PubChem SID: 162235608
• PubChem CID: 71310622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.055678
• LogD (pH = 7.4): 11.112649
• Log P: 11.1134
• Molar Refractivity: 211.0332 cm^3
• Polarizability: 86.392075 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: (CH3)2NC6H4P(C6H11)2PdCl2P(C6H4N(CH3)2)(C6H11)2

DETAILS

Sigma Aldrich - 692913

Packaging
1 g in glass bottle
250 mg in glass bottle
Protocols & Applications
Efficient Suzuki Coupling with A-Phos Complexes