λ2-iron(2+) ion 3-[(1S)-1-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140755
• Molecular Formular: C44H48FeP2
• Molecular Mass: 694.644442
• Monoisotopic Mass: 694.2580623
• SMILES: C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1C[C@H]2CC[C@@H]1C2)C1C[C@@H]2CC[C@H]1C2.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(C1C[C@@H]2C[C@H]1CC2)C1C[C@H]2C[C@@H]1CC2.[Fe+2]
• InChI: InChI=1S/C39H43P2.C5H5.Fe/c1-27(40(38-25-28-19-21-30(38)23-28)39-26-29-20-22-31(39)24-29)34-16-10-17-35(34)36-15-8-9-18-37(36)41(32-11-4-2-5-12-32)33-13-6-3-7-14-33;1-2-4-5-3-1;/h2-18,27-31,38-39H,19-26H2,1H3;1-5H;/q2*-1;+2/t27-,28-,29+,30+,31-,38?,39?,40?;;/m0../s1
• InChIKey: RDGYBXJBPSJRKW-FUCBVGRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl(1S,4R)-bicyclo[2.2.1]heptan-2-ylphosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W022-2; (1R)-1-[(1S)-1-[Bis(bicyclo[2.2.1]hept-2-yl)phosphino]ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS); (S)-1-{(SP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldi(2-norbornyl)phosphine; (1R)-1-[(1S)-1-[双(二环[2.2.1]庚-2-基)膦]乙基]-2-[2-(二苯基膦)苯基]二茂铁（符合 CAS 标准）; (S)-1-{(SP)-2-[2-(二苯基膦)苯基]二茂铁基}乙基二(2-冰片基)膦

Database IDs

• CAS Number: 849925-45-7
• MDL Number: MFCD08561130
• PubChem SID: 24884245; 162234995
• PubChem CID: 71310515

CALCULATED PROPERTIES

• Acid pKa: 11.56153
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.031409
• LogD (pH = 7.4): 9.032156
• Log P: 10.3865
• Molar Refractivity: 179.6045 cm^3
• Polarizability: 71.02915 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• 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): C44H48FeP2

DETAILS

Sigma Aldrich - 65686

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