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

• ChemBase ID: 139813
• Molecular Formular: C44H36F12FeP2
• Molecular Mass: 910.5300004
• Monoisotopic Mass: 910.14500055
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@H](C)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)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.Cc1cc(C)cc(c1)P([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)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C39H31F12P2.C5H5.Fe/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51;1-2-4-5-3-1;/h6-20,25H,1-5H3;1-5H;/q2*-1;+2/t25-;;/m1../s1
• InChIKey: OJJUNRXMQFVYEO-KHZPMNTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1R)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-{bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl}cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J008-1; (1R)-1-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-2-[(1R)-1-[bis(3,5-dimethylphenyl)phosphino]ethyl]ferrocene (acc to CAS); (R)-1-{(SP)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]ferrocenyl}ethyldi(3,5-xylyl)phosphine; (1R)-1-[双[3,5-双(三氟甲基)苯基]膦基]-2-[(1R)-1-[双(3,5-二甲苯基)膦基]乙基]二茂铁（符合 CAS 标准）; (R)-1-{(SP)-2-[双[3,5-双(三氟甲基)苯基]膦基]二茂铁基}乙基二(3,5-二甲苯基)膦

Database IDs

• CAS Number: 166172-63-0
• MDL Number: MFCD08561153
• PubChem SID: 162234061; 24889119
• PubChem CID: 71310350

CALCULATED PROPERTIES

• Acid pKa: 12.943095
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.5422
• LogD (pH = 7.4): 12.542199
• Log P: 14.3835
• Molar Refractivity: 186.109 cm^3
• Polarizability: 67.60096 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): C44H36F12FeP2

DETAILS

Sigma Aldrich - 88731

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