λ2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1R)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 143635
• Molecular Formular: C28H32FeOP2
• Molecular Mass: 502.345602
• Monoisotopic Mass: 502.1277764
• SMILES: C[C@@H](P(c1ccccc1)c1ccccc1)C1=C[CH-]C=C1P(=O)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@H](C1=C[CH-]C=C1P(=O)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C23H27OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18,26H,1-4H3;1-5H;/q2*-1;+2/t18-;;/m1../s1
• InChIKey: MLCGNYUVANBKLT-JPKZNVRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1R)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(tert-butylphosphoroso)-4-[(1R)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (1R)-1-[(R)-(1,1-Dimethylethyl)phosphinyl]-2-[(1R)-1-(diphenylphosphino)ethyl]ferrocene (acc to CAS); JoSPOphos SL-J681-1; (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene

Database IDs

• CAS Number: 1221745-90-9
• PubChem SID: 162237853
• PubChem CID: 71311015

CALCULATED PROPERTIES

• Acid pKa: 13.964786
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0147
• LogD (pH = 7.4): 4.0147
• Log P: 5.856
• Molar Refractivity: 112.846 cm^3
• Polarizability: 44.93799 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%; 97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C28H32FeOP2

DETAILS

Sigma Aldrich - 778745

General description
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