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

• ChemBase ID: 139755
• Molecular Formular: C32H40FeP2
• Molecular Mass: 542.452522
• Monoisotopic Mass: 542.19546204
• SMILES: C[C@@H](C1=C[CH-]C=C1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1P(C(C)(C)C)C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C27H35P2.C5H5.Fe/c1-21(24-19-14-20-25(24)29(26(2,3)4)27(5,6)7)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;1-2-4-5-3-1;/h8-21H,1-7H3;1-5H;/q2*-1;+2/t21-;;/m0../s1
• InChIKey: YHYNLRXFTNTBNX-FGJQBABTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(di-tert-butylphosphanyl)-4-[(1S)-1-(diphenylphosphanyl)ethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Josiphos SL-J502-2; (1S)-1-[Bis(1,1-dimethylethyl)phosphino]-2-[(1S)-1-(diphenylphosphino)ethyl]ferrocene (acc to CAS); (S)-1-[(RP)-2-(Di-tert-butylphosphino)ferrocenyl]ethyldiphenylphosphine; (1S)-1-[双(1,1-二甲基乙基)膦]-2-[(1S)-1-(二苯基膦)乙基]二茂铁（符合 CAS 标准）; (S)-1-[(RP)-2-(二叔丁基膦)二茂铁]乙基二苯基膦

Database IDs

• CAS Number: 223121-01-5
• MDL Number: MFCD08561171
• PubChem SID: 162234003; 24889142
• PubChem CID: 71310318

CALCULATED PROPERTIES

• Acid pKa: 15.779248
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1212173
• LogD (pH = 7.4): 5.1748977
• Log P: 7.2877
• Molar Refractivity: 130.1054 cm^3
• Polarizability: 51.86091 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): C32H40FeP2

DETAILS

Sigma Aldrich - 88754

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