bis(cyclopenta-2,4-dien-1-yldiphenylphosphane) iron

• ChemBase ID: 78482
• Molecular Formular: C34H30FeP2
• Molecular Mass: 556.394522
• Monoisotopic Mass: 556.11721172
• SMILES: P(C1C=CC=C1)(c1ccccc1)c1ccccc1.P(C1C=CC=C1)(c1ccccc1)c1ccccc1.[Fe]
• Canonical SMILES: C1=CC(C=C1)P(c1ccccc1)c1ccccc1.C1=CC(C=C1)P(c1ccccc1)c1ccccc1.[Fe]
• InChI: InChI=1S/2C17H15P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14,17H
• InChIKey: KJHQTQYCAZOYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-yldiphenylphosphane) iron
• IUPAC Traditional name: bis(cyclopenta-2,4-dien-1-yldiphenylphosphane) iron
• Synonyms: 1,1'-Bis(diphenylphosphino)ferrocene

Database IDs

• CAS Number: 12150-46-8
• MDL Number: MFCD00001422
• PubChem SID: 162043249
• PubChem CID: 51341936

CALCULATED PROPERTIES

• Acid pKa: 12.944129
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.49
• LogD (pH = 7.4): 4.489999
• Log P: 4.49
• Molar Refractivity: 80.1345 cm^3
• Polarizability: 30.73681 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 181-182(dec.)°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Moisture Sensitive/Store under Argon