{1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-id-2-yl}dichloro(3-chloropyridin-1-ium-1-yl)palladium

• ChemBase ID: 140244
• Molecular Formular: C32H42Cl3N3Pd
• Molecular Mass: 681.47498
• Monoisotopic Mass: 679.1479174
• SMILES: CC(C)c1cccc(c1N1CCN([C-]1[Pd]([n+]1cc(ccc1)Cl)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: Clc1ccc[n+](c1)[Pd]([C-]1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)Cl
• InChI: InChI=1S/C27H38N2.C5H4ClN.2ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;6-5-2-1-3-7-4-5;;;/h9-14,18-21H,15-16H2,1-8H3;1-4H;2*1H;/q-1;;;;+3/p-2
• InChIKey: QVFVLMMCSMJQTF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-id-2-yl}dichloro(3-chloropyridin-1-ium-1-yl)palladium
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-id-2-yl]dichloro(3-chloropyridin-1-ium-1-yl)palladium
• Synonyms: (1,3-Bis(2,6-diisopropylphenyl)imidazolidene) ( 3-chloropyridyl) palladium(II) dichloride; PEPPSI™-SIPr catalyst; (1,3-双(2,6-二异丙基苯基)咪唑亚基)(3-氯吡啶基)二氯化钯(II); PEPPSI™-SIPr 催化剂

Database IDs

• CAS Number: 927706-57-8
• PubChem SID: 24885231; 162234488
• PubChem CID: 58838879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.047525
• LogD (pH = 7.4): 10.047525
• Log P: 10.047525
• Molar Refractivity: 170.7216 cm^3
• Polarizability: 68.2374 Å^3
• Polar Surface Area: 10.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 229-230 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C32H42Cl3N3Pd

DETAILS

Sigma Aldrich - 674702

Application
Catalyst for C-C and C-N coupling reactions.1
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle
Legal Information
US Patent 7250510
PEPPSI is a trademark of Total Synthesis Ltd.