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

• ChemBase ID: 140623
• Molecular Formular: C46H52FeO2P2
• Molecular Mass: 754.696402
• Monoisotopic Mass: 754.27919166
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@H](C)C1=C[CH-]C=C1P(c1cc(c(c(c1)C)OC)C)c1cc(c(c(c1)C)OC)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(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C41H47O2P2.C5H5.Fe/c1-25-15-26(2)18-34(17-25)44(35-19-27(3)16-28(4)20-35)33(9)38-13-12-14-39(38)45(36-21-29(5)40(42-10)30(6)22-36)37-23-31(7)41(43-11)32(8)24-37;1-2-4-5-3-1;/h12-24,33H,1-11H3;1-5H;/q2*-1;+2/t33-;;/m1../s1
• InChIKey: QIIVCIRSWUAZLO-QYKZUBHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[bis(4-methoxy-3,5-dimethylphenyl)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(4-methoxy-3,5-dimethylphenyl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J418-1; (2R)-1-[(1R)-1-[Bis(3,5-dimethylphenyl)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(3,5-xylyl)phosphine; (2R)-1-[(1R)-1-[双(3,5-二甲苯基)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(3,5-二甲苯基)膦

Database IDs

• CAS Number: 849924-45-4
• MDL Number: MFCD08561164
• PubChem SID: 162234864; 24889135
• PubChem CID: 71310475

CALCULATED PROPERTIES

• Acid pKa: 11.652864
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.3744
• LogD (pH = 7.4): 10.374376
• Log P: 12.2157
• Molar Refractivity: 195.3054 cm^3
• Polarizability: 75.43353 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): C46H52FeO2P2

DETAILS

Sigma Aldrich - 88747

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