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

• ChemBase ID: 139679
• Molecular Formular: C42H56FeO2P2
• Molecular Mass: 710.685362
• Monoisotopic Mass: 710.31049179
• SMILES: Cc1cc(cc(c1OC)C)P(c1cc(c(c(c1)C)OC)C)C1=C[CH-]C=C1[C@H](C)P(C1CCCCC1)C1CCCCC1.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(C1CCCCC1)C1CCCCC1)C)c1cc(C)c(c(c1)C)OC.[Fe+2]
• InChI: InChI=1S/C37H51O2P2.C5H5.Fe/c1-25-21-32(22-26(2)36(25)38-6)41(33-23-27(3)37(39-7)28(4)24-33)35-20-14-19-34(35)29(5)40(30-15-10-8-11-16-30)31-17-12-9-13-18-31;1-2-4-5-3-1;/h14,19-24,29-31H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
• InChIKey: FDSNMSRIBDEPJX-UJXPALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[bis(4-methoxy-3,5-dimethylphenyl)phosphanyl]-4-[(1S)-1-(dicyclohexylphosphanyl)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-[(1S)-1-(dicyclohexylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J007-2; (1S)-1-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]-2-[(1S)-1-(dicyclohexylphosphino)ethyl]ferrocene (acc to CAS); (S)-1-{(RP)-2-[Bis(4-methoxy-3,5-dimethylphenyl)phosphino]ferrocenyl}ethyldicyclohexylphosphine; (1S)-1-[双(4-甲氧基-3,5-二甲苯基)膦]-2-[(1S)-1-(二环己基膦)乙基]二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[双(4-甲氧基-3,5-二甲基苯基)膦]二茂铁基}乙基二环己基膦

Database IDs

• CAS Number: 849923-88-2
• MDL Number: MFCD08561152
• PubChem SID: 162233927; 24889118
• PubChem CID: 71310280

CALCULATED PROPERTIES

• Acid pKa: 11.66449
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.201432
• LogD (pH = 7.4): 8.203911
• Log P: 10.3995
• Molar Refractivity: 182.3255 cm^3
• Polarizability: 69.78605 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): C42H56FeO2P2

DETAILS

Sigma Aldrich - 88730

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