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

• ChemBase ID: 289457
• Molecular Formular: C34H28Cl2FeNiP2
• Molecular Mass: 683.978042
• Monoisotopic Mass: 681.97460992
• SMILES: [Cl-].[Ni+2]1P(c2ccccc2)(C2=CC=CC2[Fe]C2C=CC=C2P1(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)P1([Ni+2]P(c2ccccc2)(c2ccccc2)C2=CC=CC2[Fe]C2C1=CC=C2)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/2C17H14P.2ClH.Fe.Ni/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
• InChIKey: OZDUUDUWLDTQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67292-34-6
• MDL Number: MFCD00270284
• PubChem SID: 180674988
• PubChem CID: 71463669

CALCULATED PROPERTIES

• Acid pKa: 2.747319
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8274595
• LogD (pH = 7.4): 1.0682527
• Log P: 5.4634
• Molar Refractivity: 160.6784 cm^3
• Polarizability: 67.32628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%