8,8,10,10-tetraphenyl-8λ5,10λ5-diphospha-9-pallada-2-ferratricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene-9,9-bis(ylium) dichloromethane dichloride

• ChemBase ID: 291759
• Molecular Formular: C35H30Cl4FeP2Pd
• Molecular Mass: 816.637222
• Monoisotopic Mass: 813.89610844
• SMILES: [Cl-].[Pd+2]1P(c2ccccc2)(C2=CC=CC2[Fe]C2C=CC=C2P1(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].ClCCl
• Canonical SMILES: c1ccc(cc1)P1([Pd+2]P(c2ccccc2)(c2ccccc2)C2=CC=CC2[Fe]C2C1=CC=C2)c1ccccc1.ClCCl.[Cl-].[Cl-]
• InChI: InChI=1S/2C17H14P.CH2Cl2.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2-1-3;;;;/h2*1-14H;1H2;2*1H
• InChIKey: GXYQDLCCIGKSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8,10,10-tetraphenyl-8λ^5,10λ^5-diphospha-9-pallada-2-ferratricyclo[9.3.0.0^3,^7]tetradeca-4,6,11,13-tetraene-9,9-bis(ylium) dichloromethane dichloride
• IUPAC Traditional name: 8,8,10,10-tetraphenyl-8λ^5,10λ^5-diphospha-9-pallada-2-ferratricyclo[9.3.0.0^3,^7]tetradeca-4,6,11,13-tetraene-9,9-bis(ylium) methylene chloride dichloride
• Synonyms: 1,1'-Bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex

Database IDs

• CAS Number: 95464-05-4
• MDL Number: MFCD00792899
• PubChem SID: 180677290
• PubChem CID: 71463626

CALCULATED PROPERTIES

• Acid pKa: 2.747319
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5774596
• LogD (pH = 7.4): 1.8182527
• Log P: 6.2134
• Molar Refractivity: 160.6784 cm^3
• Polarizability: 68.48671 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%