λ2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 143636
• Molecular Formular: C26H36FeOP2
• Molecular Mass: 482.355962
• Monoisotopic Mass: 482.15907653
• SMILES: C[C@@H](C1=C[CH-]C=C1P(=O)c1ccccc1)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(=O)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C21H31OP2.C5H5.Fe/c1-16(24(20(2,3)4)21(5,6)7)18-14-11-15-19(18)23(22)17-12-9-8-10-13-17;1-2-4-5-3-1;/h8-16,23H,1-7H3;1-5H;/q2*-1;+2/t16-;;/m0../s1
• InChIKey: ZSEKHMILRWZXDF-SQKCAUCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(phenylphosphoroso)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (2S)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-[(S)-phenylphosphinyl]ferrocene (acc to CAS); JoSPOphos SL-J688-2; (RP)-1-[(S)-1-(Di-tert-butylphosphino)ethyl]-2-[(S)-phenylphosphinoyl]ferrocene

Database IDs

• CAS Number: 1221746-66-2
• PubChem SID: 162237854
• PubChem CID: 71311017

CALCULATED PROPERTIES

• Acid pKa: 12.6669445
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8410203
• LogD (pH = 7.4): 2.8574572
• Log P: 5.0389
• Molar Refractivity: 111.6841 cm^3
• Polarizability: 42.87802 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%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C26H36FeOP2

DETAILS

Sigma Aldrich - 778648

General description
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