λ2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 139681
• Molecular Formular: C40H40FeP2
• Molecular Mass: 638.538122
• Monoisotopic Mass: 638.19546204
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@@H](C)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.Cc1cc(C)cc(c1)P([C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C35H35P2.C5H5.Fe/c1-25-19-26(2)22-32(21-25)36(33-23-27(3)20-28(4)24-33)29(5)34-17-12-18-35(34)37(30-13-8-6-9-14-30)31-15-10-7-11-16-31;1-2-4-5-3-1;/h6-24,29H,1-5H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
• InChIKey: WXUUGQBFQWHYJL-UJXPALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]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-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J005-2; (2S)-1-[(1S)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene (acc to CAS); (S)-1-[(RP)-2-(Diphenylphosphino)ferrocenyl]ethyldi(3,5-xylyl)phosphine; (2S)-1-[(1S)-1-[双(3,5-二甲基苯基)膦]乙基]-2-(二苯基膦)二茂铁（符合 CAS 标准）; (S)-1-[(RP)-2-(二苯基膦)二茂铁基]乙基二(3,5-二甲苯基)膦

Database IDs

• CAS Number: 223121-07-1
• MDL Number: MFCD08561148
• PubChem SID: 162233929; 24888994
• PubChem CID: 71310284

CALCULATED PROPERTIES

• Acid pKa: 12.945958
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.011
• LogD (pH = 7.4): 9.010999
• Log P: 10.8523
• Molar Refractivity: 162.2142 cm^3
• Polarizability: 63.43982 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): C40H40FeP2

DETAILS

Sigma Aldrich - 88726

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