λ2-iron(2+) ion 3-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 139747
• Molecular Formular: C46H32F12FeP2
• Molecular Mass: 930.5196404
• Monoisotopic Mass: 930.11370042
• SMILES: C[C@H](P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C[C@H](P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C41H27F12P2.C5H5.Fe/c1-25(34-16-10-17-35(34)36-15-8-9-18-37(36)55(30-11-4-2-5-12-30)31-13-6-3-7-14-31)54(32-21-26(38(42,43)44)19-27(22-32)39(45,46)47)33-23-28(40(48,49)50)20-29(24-33)41(51,52)53;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: FEDNCBFOAIDORO-WLOLSGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}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-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W001-1; (1S)-1-[(1R)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethylbis[3,5-bis-(trifluoromethyl)phenyl]phosphine; (1S)-1-[(1R)-1-[双[3,5-双(三氟甲基)苯基]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}乙基双[3,5-双-(三氟甲基)苯基]膦

Database IDs

• CAS Number: 387868-06-6
• MDL Number: MFCD08561122
• PubChem SID: 162233995; 24884219
• PubChem CID: 71310302

CALCULATED PROPERTIES

• Acid pKa: 11.52562
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.2008
• LogD (pH = 7.4): 13.2007675
• Log P: 14.1991
• Molar Refractivity: 191.0804 cm^3
• Polarizability: 71.26188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• 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): C46H32F12FeP2

DETAILS

Sigma Aldrich - 65671

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