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

• ChemBase ID: 139751
• Molecular Formular: C52H44F12FeO2P2
• Molecular Mass: 1046.6779204
• Monoisotopic Mass: 1046.19743005
• SMILES: Cc1cc(cc(c1OC)C)P(c1ccccc1C1=C[CH-]C=C1[C@@H](C)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(c(c(c1)C)OC)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.COc1c(C)cc(cc1C)P(c1ccccc1C1=C[CH-]C=C1[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)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;/q2*-1;+2/t29-;;/m1../s1
• InChIKey: SFEINFLBDYXNGU-SYXKTQFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1R)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{2-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]phenyl}-4-[(1R)-1-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W005-1; (1S)-1-[(1R)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ethyl]-2-[2-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]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-[双(4-甲氧基-3,5-二甲苯基)膦]苯基]二茂铁（符合 CAS 标准）; (R)-1-{(RP)-2-[2-[双(4-甲氧基-3,5-二甲基苯基)膦]苯基]二茂铁基}乙基双[3,5-双(三氟甲基)苯基]膦

Database IDs

• CAS Number: 494227-30-4
• MDL Number: MFCD04117708
• PubChem SID: 24884231; 162233999
• PubChem CID: 71310310

CALCULATED PROPERTIES

• Acid pKa: 10.229638
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.564192
• LogD (pH = 7.4): 14.563559
• Log P: 15.5625
• Molar Refractivity: 224.1716 cm^3
• Polarizability: 83.34862 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C52H44F12FeO2P2

DETAILS

Sigma Aldrich - 65677

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