λ2-iron(2+) ion 3-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140715
• Molecular Formular: C38H52FeO2P2
• Molecular Mass: 658.610802
• Monoisotopic Mass: 658.27919166
• SMILES: Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)C1=C[CH-]C=C1[C@@H](C)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.COc1c(C)cc(cc1C)P(C1=C[CH-]C=C1[C@H](P(C(C)(C)C)C(C)(C)C)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C33H47O2P2.C5H5.Fe/c1-21-17-26(18-22(2)30(21)34-12)36(27-19-23(3)31(35-13)24(4)20-27)29-16-14-15-28(29)25(5)37(32(6,7)8)33(9,10)11;1-2-4-5-3-1;/h14-20,25H,1-13H3;1-5H;/q2*-1;+2/t25-;;/m1../s1
• InChIKey: FAGZEBRZIQSTRG-KHZPMNTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[bis(4-methoxy-3,5-dimethylphenyl)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-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J013-1; (2R)-1-[(1R)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-[bis(4-methoxy-3,5-dimethylphenyl)phosphino]ferrocene (acc to CAS); (R)-1-[(SP)-2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]ferrocenyl}ethyldi-tert-butylphosphine; (2R)-1-[(1R)-1-[双(1,1-二甲基乙基)膦]乙基]-2-[双(4-甲氧基-3,5-二甲苯基)膦]二茂铁（符合 CAS 标准）; (R)-1-[(SP)-2-[双(4-甲氧基-3,5-二甲基苯基)膦]二茂铁基}乙基二叔丁基膦

Database IDs

• CAS Number: 187733-50-2
• MDL Number: MFCD08561156
• PubChem SID: 24889125; 162234955
• PubChem CID: 71310501

CALCULATED PROPERTIES

• Acid pKa: 11.658935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.483907
• LogD (pH = 7.4): 6.4920974
• Log P: 8.6819
• Molar Refractivity: 168.0067 cm^3
• Polarizability: 63.878067 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• 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): C38H52FeO2P2

DETAILS

Sigma Aldrich - 88737

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