λ2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloropalladium

• ChemBase ID: 142829
• Molecular Formular: C34H52Cl2FeP2Pd
• Molecular Mass: 755.895202
• Monoisotopic Mass: 754.13055378
• SMILES: C1CCC(CC1)P(C1CCCCC1)C1=C[CH-]C=C1.C1CCC(CC1)P(C1CCCCC1)C1=C[CH-]C=C1.Cl[Pd]Cl.[Fe+2]
• Canonical SMILES: C1CCC(CC1)P(C1=C[CH-]C=C1)C1CCCCC1.C1CCC(CC1)P(C1=C[CH-]C=C1)C1CCCCC1.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/2C17H26P.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;;/h2*7-8,13-16H,1-6,9-12H2;2*1H;;/q2*-1;;;2*+2/p-2
• InChIKey: DLJCQYFAGMHGIC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide) palladium chloride
• Synonyms: PdCl2(dcypf); [1,1′-Bis(di-cyclohexylphosphino)ferrocene]dichloropalladium(II); [1,1'-Bis(dicyclohexylphosphino)ferrocene]dichloropalladium(II); Dichloro[1,1'-bis(dicyclohexylphosphino)ferrocene]palladium(II); 1,1′-双(二-环己基膦基)二茂铁二氯化钯

Database IDs

• CAS Number: 917511-90-1
• MDL Number: MFCD11656081
• PubChem SID: 162237055
• PubChem CID: 71310795

CALCULATED PROPERTIES

• Acid pKa: 15.9886
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8452024
• LogD (pH = 7.4): 3.844492
• Log P: 5.3298
• Molar Refractivity: 79.6547 cm^3
• Polarizability: 32.11117 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 294-300 °C; 294-300°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%; Pd 14.1%
• Empirical Formula (Hill Notation): C34H52Cl2FeP2Pd

DETAILS

Sigma Aldrich - 701998

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only.