λ2-iron(2+) ion bis(2-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 295052
• Molecular Formular: C26H44FeP2
• Molecular Mass: 474.420082
• Monoisotopic Mass: 474.22676217
• SMILES: CC(C)(C)P(C1=CC=C[CH-]1)C(C)(C)C.[CH-]1C=CC=C1P(C(C)(C)C)C(C)(C)C.[Fe+2]
• Canonical SMILES: CC(P(C(C)(C)C)C1=CC=C[CH-]1)(C)C.CC(P(C(C)(C)C)C1=CC=C[CH-]1)(C)C.[Fe+2]
• InChI: InChI=1S/2C13H22P.Fe/c2*1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h2*7-10H,1-6H3;/q2*-1;+2
• InChIKey: WDUDHEOUGWAKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(2-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(2-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1'-Bis(di-tert-butylphosphino)ferrocene; 1,1'-二(二-叔丁基膦基)-二茂铁

Database IDs

• CAS Number: 84680-95-5
• MDL Number: MFCD01630818
• PubChem SID: 180680583
• PubChem CID: 71310544

CALCULATED PROPERTIES

• Acid pKa: 15.97803
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9911165
• LogD (pH = 7.4): 1.9903461
• Log P: 3.4676
• Molar Refractivity: 65.3359 cm^3
• Polarizability: 26.208397 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-78°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%