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

• ChemBase ID: 301522
• Molecular Formular: C22H32FeP2
• Molecular Mass: 414.282002
• Monoisotopic Mass: 414.13286178
• SMILES: C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.[Fe+2]
• Canonical SMILES: C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.C[C@@H]1CC[C@H](P1C1=C[CH-]C=C1)C.[Fe+2]
• InChI: InChI=1S/2C11H16P.Fe/c2*1-9-7-8-10(2)12(9)11-5-3-4-6-11;/h2*3-6,9-10H,7-8H2,1-2H3;/q2*-1;+2/t2*9-,10-;/m11./s1
• InChIKey: QXXSYUGLJIMLFH-ZPUHPSAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 540475-45-4
• MDL Number: MFCD08705241

CALCULATED PROPERTIES

• Acid pKa: 14.288996
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4885601
• LogD (pH = 7.4): 1.6212895
• Log P: 3.3114
• Molar Refractivity: 54.0049 cm^3
• Polarizability: 21.772312 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97+%