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

• ChemBase ID: 139680
• Molecular Formular: C40H40F12FeP2
• Molecular Mass: 866.5189604
• Monoisotopic Mass: 866.17630068
• SMILES: C[C@@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)P(C1CCCCC1)C1CCCCC1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C[C@@H](C1=C[CH-]C=C1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)P(C1CCCCC1)C1CCCCC1.[Fe+2]
• InChI: InChI=1S/C35H35F12P2.C5H5.Fe/c1-21(48(26-9-4-2-5-10-26)27-11-6-3-7-12-27)30-13-8-14-31(30)49(28-17-22(32(36,37)38)15-23(18-28)33(39,40)41)29-19-24(34(42,43)44)16-25(20-29)35(45,46)47;1-2-4-5-3-1;/h8,13-21,26-27H,2-7,9-12H2,1H3;1-5H;/q2*-1;+2/t21-;;/m0../s1
• InChIKey: UWKYPPYXBQYIGL-FGJQBABTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}-4-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J006-2; (1S)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-2-[(1S)-1-(dicyclohexylphosphino)ethyl]ferrocene (acc to CAS); (S)-1-{(RP)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-ferrocenyl}ethyldicyclohexylphosphine; (1S)-1-[双[3,5-双(三氟甲基)苯基]膦基]-2-[(1S)-1-(二环己基膦基)乙基]二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[双[3,5-双(三氟甲基)苯基]膦基]-二茂铁基}乙基二环己基膦

Database IDs

• CAS Number: 849923-15-5
• MDL Number: MFCD08561150
• PubChem SID: 24888996; 162233928
• PubChem CID: 71310282

CALCULATED PROPERTIES

• Acid pKa: 12.947323
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.369232
• LogD (pH = 7.4): 10.371745
• Log P: 12.5673
• Molar Refractivity: 173.1291 cm^3
• Polarizability: 62.200558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• 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): C40H40F12FeP2

DETAILS

Sigma Aldrich - 88728

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