bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; dichloropalladium

• ChemBase ID: 92269
• Molecular Formular: C34H28Cl2FeP2Pd
• Molecular Mass: 731.704642
• Monoisotopic Mass: 729.94275302
• SMILES: [Fe](C1C=CC(=C1)P(c1ccccc1)c1ccccc1)C1C=CC(=C1)P(c1ccccc1)c1ccccc1.[Pd](Cl)Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=CC(C=C1)[Fe]C1C=CC(=C1)P(c1ccccc1)c1ccccc1.Cl[Pd]Cl
• InChI: InChI=1S/2C17H14P.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*1-14H;2*1H;;/q;;;;;+2/p-2
• InChIKey: JCWIWBWXCVGEAN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; dichloropalladium
• IUPAC Traditional name: bis[3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-yl]iron; palladium chloride
• Synonyms: [1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(II)

Database IDs

• CAS Number: 72287-26-4
• MDL Number: MFCD00015757
• PubChem SID: 162078967
• PubChem CID: 44119782

CALCULATED PROPERTIES

• Acid pKa: 9.202982
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.0099998
• LogD (pH = 7.4): 7.009991
• Log P: 7.01
• Molar Refractivity: 158.9244 cm^3
• Polarizability: 63.58004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 266-283°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

DETAILS

Apollo Scientific Ltd - OR8775

Catalyst for Suzuki and Stille couplings