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

• ChemBase ID: 139756
• Molecular Formular: C46H44F12FeP2
• Molecular Mass: 942.6149204
• Monoisotopic Mass: 942.20760081
• SMILES: C[C@@H](C1=C[CH-]C=C1c1ccccc1P(C1CCCCC1)C1CCCCC1)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Fe+2].C1=C[CH-]C=C1
• 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/C41H39F12P2.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;/h8-10,15-25,30-31H,2-7,11-14H2,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
• InChIKey: BEFBXRPJLRZLJE-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-(dicyclohexylphosphanyl)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-(dicyclohexylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W008-1; (1S)-1-[(1R)-1-[bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-(dicyclohexylphosphino)phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-(Dicyclohexylphosphino)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-(二环己基膦)苯基]二茂铁（符合 CAS 标准）; (R)-1-{(RP)-2-[2-(二环己基膦)苯基]二茂铁基}乙基双[3,5-双(三氟甲基)苯基]膦

Database IDs

• CAS Number: 494227-32-6
• MDL Number: MFCD08561127
• PubChem SID: 162234004; 24884236
• PubChem CID: 71310320

CALCULATED PROPERTIES

• Acid pKa: 14.130367
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.906331
• LogD (pH = 7.4): 13.1258135
• Log P: 14.2209
• Molar Refractivity: 193.4552 cm^3
• Polarizability: 72.77791 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): C46H44F12FeP2

DETAILS

Sigma Aldrich - 65681

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