bis(di-tert-butyl(cyclopenta-2,4-dien-1-yl)phosphane) iron

• ChemBase ID: 77915
• Molecular Formular: C26H46FeP2
• Molecular Mass: 476.435962
• Monoisotopic Mass: 476.24241223
• SMILES: P(C1C=CC=C1)(C(C)(C)C)C(C)(C)C.P(C1C=CC=C1)(C(C)(C)C)C(C)(C)C.[Fe]
• Canonical SMILES: CC(P(C(C)(C)C)C1C=CC=C1)(C)C.CC(P(C(C)(C)C)C1C=CC=C1)(C)C.[Fe]
• InChI: InChI=1S/2C13H23P.Fe/c2*1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h2*7-11H,1-6H3
• InChIKey: GZNHIDHPUGYONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(di-tert-butyl(cyclopenta-2,4-dien-1-yl)phosphane) iron
• IUPAC Traditional name: bis(di-tert-butyl(cyclopenta-2,4-dien-1-yl)phosphane) iron
• Synonyms: 1,1'-Bis(di-tert-butylphosphino)ferrocene

Database IDs

• CAS Number: 84680-95-5
• PubChem SID: 162042756
• PubChem CID: 45933811

CALCULATED PROPERTIES

• Acid pKa: 15.968721
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.377459
• LogD (pH = 7.4): 2.4069123
• Log P: 2.825
• Molar Refractivity: 73.0006 cm^3
• Polarizability: 26.22953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true