λ2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140088
• Molecular Formular: C32H40FeP2
• Molecular Mass: 542.452522
• Monoisotopic Mass: 542.19546204
• SMILES: C[C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C27H35P2.C5H5.Fe/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-21H,1-7H3;1-5H;/q2*-1;+2/t21-;;/m0../s1
• InChIKey: OHWWNYSXSGMTSB-FGJQBABTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-(di-tert-butylphosphanyl)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J002-2; (2S)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene (acc to CAS); (S)-1-[(RP)-2-(Diphenylphosphino)ferrocenyl]ethyldi-tert-butylphosphine; (2S)-1-[(1S)-1-[双(1,1-二甲基乙基)膦基]乙基]-2-(二苯基膦)二茂铁（符合 CAS 标准）; (S)-1-[(RP)-2-(二苯基膦基)二茂铁]乙基二叔丁基膦

Database IDs

• CAS Number: 277306-29-3
• MDL Number: MFCD01074443
• PubChem SID: 162234332; 24888988
• PubChem CID: 71310373

CALCULATED PROPERTIES

• Acid pKa: 12.949792
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1205077
• LogD (pH = 7.4): 5.1287317
• Log P: 7.3185
• Molar Refractivity: 134.9155 cm^3
• Polarizability: 51.8701 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +410±15°, c = 0.5 in chloroform

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): C32H40FeP2

DETAILS

Sigma Aldrich - 88720

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