λ2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 142954
• Molecular Formular: C36H56FeP2
• Molecular Mass: 606.622362
• Monoisotopic Mass: 606.32066255
• SMILES: C[C@@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.[Fe+2]
• InChI: InChI=1S/C31H51P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h14,23-29H,2-13,15-22H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: LHVQVTRNQNYQQT-WLOLSGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J003-2; (1S)-1-(Dicyclohexylphosphino)-2-[(1S)-1-(dicyclohexylphosphino)ethyl]ferrocene (acc to CAS); (S)-1-[(RP)-2-(Dicyclohexylphosphino)ferrocenyl]ethyldicyclohexylphosphine; (1S)-1-(二环己基膦)-2-[(1S)-1-(二环己基膦)乙基]二茂铁（符合 CAS 标准）; (S)-1-[(RP)-2-(二环己基膦)二茂铁乙基二环己基膦

Database IDs

• CAS Number: 246231-77-6
• MDL Number: MFCD00800279
• PubChem SID: 162237180; 24888990
• PubChem CID: 71310831

CALCULATED PROPERTIES

• Acid pKa: 15.842381
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8755026
• LogD (pH = 7.4): 6.8747644
• Log P: 9.0579
• Molar Refractivity: 151.6091 cm^3
• Polarizability: 59.169914 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• 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): C36H56FeP2

DETAILS

Sigma Aldrich - 88722

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle