λ2-iron(2+) ion bis(3-[(2S,5S)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 301681
• Molecular Formular: C26H40FeP2
• Molecular Mass: 470.388322
• Monoisotopic Mass: 470.19546204
• SMILES: CC[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)CC.CC[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)CC.[Fe+2]
• Canonical SMILES: CC[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)CC.CC[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)CC.[Fe+2]
• InChI: InChI=1S/2C13H20P.Fe/c2*1-3-11-9-10-12(4-2)14(11)13-7-5-6-8-13;/h2*5-8,11-12H,3-4,9-10H2,1-2H3;/q2*-1;+2/t2*11-,12-;/m00./s1
• InChIKey: HFHFWISYOSHESF-OLNLWVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[(2S,5S)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[(2S,5S)-2,5-diethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
• Synonyms: (S,S)-Ethyl-Ferrocelane; (-)-1,1'-Bis[(2S,5S)-2,5-diethyl-1-phospholanyl]ferrocene

Database IDs

• CAS Number: 436863-50-2
• MDL Number: MFCD09265150

CALCULATED PROPERTIES

• Acid pKa: 14.289644
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5312462
• LogD (pH = 7.4): 2.5688484
• Log P: 4.2486
• Molar Refractivity: 63.0529 cm^3
• Polarizability: 25.46575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C
• Optical Rotation: -380 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97+%