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

• ChemBase ID: 143637
• Molecular Formular: C24H40FeOP2
• Molecular Mass: 462.366322
• Monoisotopic Mass: 462.19037666
• SMILES: C[C@H](C1=C[CH-]C=C1P(=O)C(C)(C)C)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C[C@@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(=O)C(C)(C)C.[Fe+2]
• InChI: InChI=1S/C19H35OP2.C5H5.Fe/c1-14(21(17(2,3)4)18(5,6)7)15-12-11-13-16(15)22(20)19(8,9)10;1-2-4-5-3-1;/h11-14,22H,1-10H3;1-5H;/q2*-1;+2/t14-;;/m1../s1
• InChIKey: FZNNFVYTCFOLOB-FMOMHUKBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1221746-56-0
• PubChem SID: 162237855
• PubChem CID: 71311019

CALCULATED PROPERTIES

• Acid pKa: 13.968479
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9931202
• LogD (pH = 7.4): 2.009544
• Log P: 4.191
• Molar Refractivity: 105.7121 cm^3
• Polarizability: 40.451645 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%; 97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C26H36FeOP2

DETAILS

Sigma Aldrich - 778532

General description
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