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

• ChemBase ID: 140629
• Molecular Formular: C28H36FeO2P2
• Molecular Mass: 522.376762
• Monoisotopic Mass: 522.15399115
• SMILES: C[C@@H](C1=C[CH-]C=C1P(c1ccco1)c1ccco1)P(C(C)(C)C)C(C)(C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.C[C@H](P(C(C)(C)C)C(C)(C)C)C1=C[CH-]C=C1P(c1ccco1)c1ccco1.[Fe+2]
• InChI: InChI=1S/C23H31O2P2.C5H5.Fe/c1-17(27(22(2,3)4)23(5,6)7)18-11-8-12-19(18)26(20-13-9-15-24-20)21-14-10-16-25-21;1-2-4-5-3-1;/h8-17H,1-7H3;1-5H;/q2*-1;+2/t17-;;/m0../s1
• InChIKey: HHJDJKXAAPTYQC-RMRYJAPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[bis(furan-2-yl)phosphanyl]-4-[(1S)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[bis(furan-2-yl)phosphanyl]-4-[(1S)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J212-2; (2S)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-(di-2-furanylphosphino)ferrocene (acc to CAS); (S)-1-{(RP)-2-[Di(2-furyl)phosphino]ferrocenyl}ethyldi-tert-butylphosphine; (2S)-1-[(1S)-1-[双(1,1-二甲基乙基)膦]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}乙基二叔丁基膦

Database IDs

• CAS Number: 849924-42-1
• MDL Number: MFCD08561159
• PubChem SID: 162234870; 24889130
• PubChem CID: 71310481

CALCULATED PROPERTIES

• Acid pKa: 13.18391
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3743076
• LogD (pH = 7.4): 3.3825343
• Log P: 5.5723
• Molar Refractivity: 118.4489 cm^3
• Polarizability: 45.463116 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

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C28H36FeO2P2

DETAILS

Sigma Aldrich - 88742

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