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

• ChemBase ID: 144218
• Molecular Formular: C54H72Cl4N4Pd2
• Molecular Mass: 1131.82828
• Monoisotopic Mass: 1128.25808104
• 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/2C27H36N2.4ClH.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*9-16,18-21H,1-8H3;4*1H;;/q;;;;;;2*+2/p-4
• InChIKey: TXCXGICCIUAGJY-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-ylidene}dichloropalladium)
• IUPAC Traditional name: bis([1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]dichloropalladium)
• Synonyms: CX 41; Dichloro[1,3-bis(diisopropylphenyl)-2-imidazolidinylidene]palladium(II) dimer; [(SIPr)PdCl2]2; Dichloro[1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene]palladium(II) dimer

Database IDs

• CAS Number: 444910-17-2
• MDL Number: MFCD09039100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.341298
• LogD (pH = 7.4): 11.3413
• Log P: 11.3413
• Molar Refractivity: 139.5239 cm^3
• Polarizability: 56.737907 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 331 °C

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
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C54H72Cl4N4Pd2

DETAILS

Sigma Aldrich - 725463

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, EP 721 953, and foreign equivalents apply.