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

• ChemBase ID: 139811
• Molecular Formular: C40H44FeP2
• Molecular Mass: 642.569882
• Monoisotopic Mass: 642.22676217
• SMILES: C[C@H](C1=C[CH-]C=C1P(c1cccc2c1cccc2)c1cccc2c1cccc2)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(c1cccc2c1cccc2)c1cccc2c1cccc2.[Fe+2]
• InChI: InChI=1S/C35H39P2.C5H5.Fe/c1-25(37(34(2,3)4)35(5,6)7)28-21-14-24-31(28)36(32-22-12-17-26-15-8-10-19-29(26)32)33-23-13-18-27-16-9-11-20-30(27)33;1-2-4-5-3-1;/h8-25H,1-7H3;1-5H;/q2*-1;+2/t25-;;/m1../s1
• InChIKey: FMKCFHDNLJFVRE-KHZPMNTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[bis(naphthalen-1-yl)phosphanyl]-4-[(1R)-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(naphthalen-1-yl)phosphanyl]-4-[(1R)-1-(di-tert-butylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J216-1; (2R)-1-[(1R)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-(di-1-naphthalenylphosphino)ferrocene (acc to CAS); (R)-1-{(SP)-2-[Di(1-naphthyl)phosphino]ferrocenyl}ethyldi-tert-butylphosphine; (2R)-1-[(1R)-1-[双(1,1-二甲基乙基)膦]乙基]-2-(二-1-萘基膦)二茂铁（符合 CAS 标准）; (R)-1-{(SP)-2-[二(1-萘基)膦]二茂铁基}乙基-二叔丁基膦

Database IDs

• CAS Number: 849924-43-2
• MDL Number: MFCD08561160
• PubChem SID: 24889131; 162234059
• PubChem CID: 71310348

CALCULATED PROPERTIES

• Acid pKa: 11.21791
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.124906
• LogD (pH = 7.4): 7.1330333
• Log P: 9.3229
• Molar Refractivity: 167.8159 cm^3
• Polarizability: 67.08623 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): C40H44FeP2

DETAILS

Sigma Aldrich - 88743

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