bis(N-cyclohexylcyclohexanamine) (acetyloxy)palladio acetate

• ChemBase ID: 143184
• Molecular Formular: C28H52N2O4Pd
• Molecular Mass: 587.14348
• Monoisotopic Mass: 586.29619415
• SMILES: CC(=O)O[Pd]OC(=O)C.C1CCC(CC1)NC1CCCCC1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C1CCC(CC1)NC1CCCCC1.CC(=O)O[Pd]OC(=O)C
• InChI: InChI=1S/2C12H23N.2C2H4O2.Pd/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-2(3)4;/h2*11-13H,1-10H2;2*1H3,(H,3,4);/q;;;;+2/p-2
• InChIKey: GTVYHNQGNLJVAK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-cyclohexylcyclohexanamine) (acetyloxy)palladio acetate
• IUPAC Traditional name: bis(dicha) (acetyloxy)palladio acetate
• Synonyms: DAPCy; trans-Bis(dicyclohexylamine)palladium(II) acetate; 反式-双(二环己胺)乙酸钯(II)

Database IDs

• CAS Number: 628339-96-8
• PubChem SID: 162237405
• PubChem CID: 11753580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 56.7218 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-154 °C

Safety Information

• German water hazard class: 1

Product Information

• Empirical Formula (Hill Notation): C28H52N2O4Pd

DETAILS

Sigma Aldrich - 715255

Packaging
1 g in glass bottle
Application
Catalyst for:
• Coupling of aryl iodides with triarylbismuths1
• Synthesis of 3,6-diphenyl-9-hexyl-9H-carazole derivatives2
• Suzuki coupling of dihexylfluorene derivatives3
• Suzuki-Miyaura coupling of dibromopyrone with boronic acids4