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

• ChemBase ID: 139752
• Molecular Formular: C42H48FeP2
• Molecular Mass: 670.623042
• Monoisotopic Mass: 670.2580623
• SMILES: C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe+2].C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[Fe+2]
• InChI: InChI=1S/C37H43P2.C5H5.Fe/c1-29(38(30-17-6-2-7-18-30)31-19-8-3-9-20-31)34-26-16-27-35(34)36-25-14-15-28-37(36)39(32-21-10-4-11-22-32)33-23-12-5-13-24-33;1-2-4-5-3-1;/h4-5,10-16,21-31H,2-3,6-9,17-20H2,1H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
• InChIKey: QZYUAAMKGHSXFS-UJXPALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-(dicyclohexylphosphanyl)ethyl]-4-[2-(diphenylphosphanyl)phenyl]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-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W003-1; (1S)-1-[(1R)-1-(Dicyclohexylphosphino)ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldicyclohexylphosphine; (1S)-1-[(1R)-1-(二环己基膦)乙基]-2-[2-(二苯基膦)苯基]二茂铁（符合 CAS 标准）; (R)-1-{(RP)-2-[2-(二苯基膦)苯基]二茂铁基}乙基二环己基膦

Database IDs

• CAS Number: 388079-60-5
• MDL Number: MFCD08561124
• PubChem SID: 24884227; 162234000
• PubChem CID: 71310312

CALCULATED PROPERTIES

• Acid pKa: 11.546732
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.365418
• LogD (pH = 7.4): 9.366866
• Log P: 10.7205
• Molar Refractivity: 174.3705 cm^3
• Polarizability: 68.827385 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• 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%
• Empirical Formula (Hill Notation): C42H48FeP2

DETAILS

Sigma Aldrich - 65675

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