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

• ChemBase ID: 140087
• 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;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: REDWELITTWIEQG-WLOLSGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (S)-(R)-Josiphos; Josiphos SL-J001-2; (2S)-1-[(1S)-1-(Dicyclohexylphosphino)ethyl]-2-(diphenylphosphino)ferrocene (acc to CAS); (S)-1-[(RP)-2-(Diphenylphosphino)ferrocenyl]ethyldicyclohexylphosphine; (2S)-1-[(1S)-1-(二环己基膦)乙基]-2-(二苯基膦)二茂铁（符合 CAS 标准）; (S)-(+)-1-[(R)-2-(二苯基膦)二茂铁]乙基二环己基膦

Database IDs

• CAS Number: 162291-02-3
• MDL Number: MFCD00800285
• PubChem SID: 162234331; 24888986
• PubChem CID: 50898075

CALCULATED PROPERTIES

• Acid pKa: 12.950184
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8380322
• LogD (pH = 7.4): 6.8405447
• Log P: 9.0361
• Molar Refractivity: 149.2343 cm^3
• Polarizability: 57.771572 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Description: ethanol adduct
• Empirical Formula (Hill Notation): C36H44FeP2 · C2H5OH

DETAILS

Sigma Aldrich - 88718

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