λ2-iron(2+) ion bis(2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 288286
• Molecular Formular: C34H28FeP2
• Molecular Mass: 554.378642
• Monoisotopic Mass: 554.10156166
• SMILES: c1(P(C2=CC=C[CH-]2)c2ccccc2)ccccc1.[CH-]1C=CC=C1P(c1ccccc1)c1ccccc1.[Fe+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=CC=C[CH-]1.c1ccc(cc1)P(c1ccccc1)C1=CC=C[CH-]1.[Fe+2]
• InChI: InChI=1S/2C17H14P.Fe/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;/q2*-1;+2
• InChIKey: KZPYGQFFRCFCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(2-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1-Bis(diphenylphosphino)ferrocene

Database IDs

• CAS Number: 12150-46-8
• MDL Number: MFCD00001422
• PubChem SID: 180673817
• PubChem CID: 15182658

CALCULATED PROPERTIES

• Acid pKa: 13.126507
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6359
• LogD (pH = 7.4): 3.6358993
• Log P: 5.1634
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.72884 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%