bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}dichloropalladium)

• ChemBase ID: 143647
• Molecular Formular: C54H76Cl4N4Pd2
• Molecular Mass: 1135.86004
• Monoisotopic Mass: 1132.28938117
• SMILES: CC(C)c1cccc(c1N1CCN(C1=[Pd](Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C.CC(C)c1cccc(c1N1CCN(C1=[Pd](Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1cccc(c1N1CCN(C1=[Pd](Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C.CC(c1cccc(c1N1CCN(C1=[Pd](Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/2C27H38N2.4ClH.2Pd/c2*1-18(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;;;;;;/h2*9-14,18-21H,15-16H2,1-8H3;4*1H;;/q;;;;;;2*+2/p-4
• InChIKey: PXKQUTZZUXFVTA-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}dichloropalladium)
• IUPAC Traditional name: bis([1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene]dichloropalladium)
• Synonyms: CX 42; [(SIPr)PdCl2]2; Dichloro-[1,3-bis(diisopropylphenyl)imidazoliden-2-ylidene]palladium(II) dimer

Database IDs

• CAS Number: 627878-09-5

CALCULATED PROPERTIES

• Polarizability: 56.99019 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.100532
• LogD (pH = 7.4): 11.10524
• Log P: 11.1053
• Molar Refractivity: 140.1463 cm^3

PROPERTIES

Physical Property

• Melting Point: 309-315 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37-46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C54H76Cl4N4Pd2

DETAILS

Sigma Aldrich - 725439

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only.US Patent 6,316,380 and foreign equivalents apply.