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

• ChemBase ID: 140624
• Molecular Formular: C34H44FeP2
• Molecular Mass: 570.505682
• Monoisotopic Mass: 570.22676217
• SMILES: Cc1ccccc1P(c1ccccc1C)[C@@H](C)C1=C[CH-]C=C1P(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(c1ccccc1C)c1ccccc1C)C1=C[CH-]C=C1P(C(C)(C)C)C(C)(C)C.[Fe+2]
• InChI: InChI=1S/C29H39P2.C5H5.Fe/c1-21-15-10-12-18-25(21)30(26-19-13-11-16-22(26)2)23(3)24-17-14-20-27(24)31(28(4,5)6)29(7,8)9;1-2-4-5-3-1;/h10-20,23H,1-9H3;1-5H;/q2*-1;+2/t23-;;/m0../s1
• InChIKey: MAQJSOBHAZTNFV-IFUPQEAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J505-2; (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-[bis(2-methylphenyl)phosphino]ethyl]ferrocene (acc to CAS); (S)-1-[(RP)-2-(Di-tert-butylphosphino)ferrocenyl]ethylbis(2-methylphenyl)phosphine; (1S)-1-[双(1,1-二甲基乙基)膦]-2-[(1S)-1-[双(2-甲基苯基)膦]乙基]二茂铁（符合 CAS 标准）; (S)-1-[(RP)-2-(二叔丁基膦)二茂铁基]乙基双(2-甲基苯基)膦

Database IDs

• CAS Number: 849924-77-2
• MDL Number: MFCD08561173
• PubChem SID: 24889144; 162234865
• PubChem CID: 71310477

CALCULATED PROPERTIES

• Acid pKa: 15.779246
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0556173
• LogD (pH = 7.4): 6.109298
• Log P: 8.2221
• Molar Refractivity: 140.1878 cm^3
• Polarizability: 55.392433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• 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): C34H44FeP2

DETAILS

Sigma Aldrich - 88756

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