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

• ChemBase ID: 140098
• Molecular Formular: C34H32FeO2P2
• Molecular Mass: 590.409202
• Monoisotopic Mass: 590.12269102
• SMILES: Cc1ccccc1P(c1ccccc1C)[C@@H](C)C1=C[CH-]C=C1P(c1ccco1)c1ccco1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C[C@@H](C1=C[CH-]C=C1P(c1ccco1)c1ccco1)P(c1ccccc1C)c1ccccc1C.[Fe+2]
• InChI: InChI=1S/C29H27O2P2.C5H5.Fe/c1-21-11-4-6-14-25(21)32(26-15-7-5-12-22(26)2)23(3)24-13-8-16-27(24)33(28-17-9-19-30-28)29-18-10-20-31-29;1-2-4-5-3-1;/h4-20,23H,1-3H3;1-5H;/q2*-1;+2/t23-;;/m0../s1
• InChIKey: XEKNXASFPYDQNX-IFUPQEAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(2-methylphenyl)phosphanyl]ethyl]-4-[bis(furan-2-yl)phosphanyl]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-[bis(furan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J452-2; (2S)-1-[(1S)-1-[Bis(2-methylphenyl)phosphino]ethyl]-2-(di-2-furanylphosphino)ferrocene (acc to CAS); (S)-1-{(RP)-2-[Di(2-furyl)phosphino]ferrocenyl}ethylbis(2-methylphenyl)phosphine; (2S)-1-[(1S)-1-[双(2-甲苯基)膦基]乙基]-2-(二-2-呋喃基膦基)二茂铁（符合 CAS 标准）; (S)-1-{(RP)-2-[二(2-呋喃基)膦基]二茂铁基}乙基双(2-甲苯基)膦

Database IDs

• CAS Number: 849924-74-9
• MDL Number: MFCD08561169
• PubChem SID: 162234342; 24889140
• PubChem CID: 71310376

CALCULATED PROPERTIES

• Acid pKa: 13.180125
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3304
• LogD (pH = 7.4): 6.3303995
• Log P: 8.1717
• Molar Refractivity: 135.6652 cm^3
• Polarizability: 53.469543 Å^3
• Polar Surface Area: 26.28 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): C34H32FeO2P2

DETAILS

Sigma Aldrich - 88752

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