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

• ChemBase ID: 142953
• Molecular Formular: C36H44FeP2
• Molecular Mass: 594.527082
• Monoisotopic Mass: 594.22676217
• 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/C31H39P2.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;/h2-3,6-9,14-18,23-25,28-29H,4-5,10-13,19-22H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: ABDQIEHFQHRVIN-WLOLSGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(dicyclohexylphosphanyl)-4-[(1S)-1-(diphenylphosphanyl)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-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J004-2; (1S)-1-(Dicyclohexylphosphino)-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene (acc to CAS); (S)-1-[(Rp)-2-(Dicyclohexylphosphino)ferrocenylethyl]diphenylphosphine; (1S)-1-(二环己基膦)-2-[(1S)-1-(二苯基膦)乙基]二茂铁（符合 CAS 标准）; (S)-1-[(Rp)-2-(二环己基膦)二茂铁基乙基]二苯基膦

Database IDs

• CAS Number: 162291-01-2
• MDL Number: MFCD00800281
• PubChem SID: 162237179; 24888992; 24862706
• PubChem CID: 71310829

CALCULATED PROPERTIES

• Acid pKa: 15.80338
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.838279
• LogD (pH = 7.4): 6.858748
• Log P: 9.0053
• Molar Refractivity: 144.4242 cm^3
• Polarizability: 57.762676 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +99±5°, c = 0.4% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (CHN/NMR)
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C36H44FeP2

DETAILS

Sigma Aldrich - 88724

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

Sigma Aldrich - 36679

Legal Information
sold in collaboration with Solvias AG