λ2-iron(2+) ion 3-{bis[4-(trifluoromethyl)phenyl]phosphanyl}-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 139676
• Molecular Formular: C34H38F6FeP2
• Molecular Mass: 678.4484612
• Monoisotopic Mass: 678.1702313
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C29H33F6P2.C5H5.Fe/c1-19(37(26(2,3)4)27(5,6)7)24-9-8-10-25(24)36(22-15-11-20(12-16-22)28(30,31)32)23-17-13-21(14-18-23)29(33,34)35;1-2-4-5-3-1;/h8-19H,1-7H3;1-5H;/q2*-1;+2/t19-;;/m1../s1
• InChIKey: RTBYXZPHWNSCOG-JQDLGSOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{bis[4-(trifluoromethyl)phenyl]phosphanyl}-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{bis[4-(trifluoromethyl)phenyl]phosphanyl}-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J011-2; (2S)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-[bis[4-(trifluoromethyl)phenyl]phosphino]ferrocene (acc to CAS); (S)-1-{(RP)-2-[Bis[4-(trifluoromethyl)phenyl]phosphino]ferrocenyl}ethyldi-tert-butylphosphine; Josiphos SL-J011-1; (2R)-1-[(1R)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-[bis[4-(trifluoromethyl)phenyl]phosphino]ferrocene (acc to CAS); (R)-1-{(SP)-2-[Bis[4-(trifluoromethyl)phenyl]phosphino]ferrocenyl}ethyldi-tert-butylphosphine; (2S)-1-[(1S)-1-[双(1,1-二甲基乙基)膦]乙基]-2-[双[4-(三氟甲基)苯基]膦]二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[双[4-(三氟甲基)苯基]膦]二茂铁基}乙基-二叔丁基膦; (2R)-1-[(1R)-1-[双(1,1-二甲基乙基)膦]乙基]-2-[双[4-(三氟甲基)苯基]膦]二茂铁（符合 CAS 标准）; (R)-1-{(SP)-2-[双[4-(三氟甲基)苯基]膦]二茂铁基}乙基-二叔丁基膦

Database IDs

• CAS Number: 246231-79-8; 849924-37-4
• MDL Number: MFCD04038736
• PubChem SID: 24889123; 162233924; 24889124
• PubChem CID: 71310274

CALCULATED PROPERTIES

• Log P: 9.0841
• Molar Refractivity: 146.8629 cm^3
• Polarizability: 53.690884 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.949634
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8861074
• LogD (pH = 7.4): 6.894332

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): C34H38F6FeP2

DETAILS

Sigma Aldrich - 88735

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

Sigma Aldrich - 88736

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