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

• ChemBase ID: 140618
• Molecular Formular: C50H52FeP2
• Molecular Mass: 770.740402
• Monoisotopic Mass: 770.28936242
• SMILES: Cc1cc(cc(c1)P(c1ccccc1C1=C[CH-]C=C1[C@H](C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.Cc1cc(C)cc(c1)P([C@H](C1=C[CH-]C=C1c1ccccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C45H47P2.C5H5.Fe/c1-29-17-30(2)22-38(21-29)46(39-23-31(3)18-32(4)24-39)37(9)42-14-12-15-43(42)44-13-10-11-16-45(44)47(40-25-33(5)19-34(6)26-40)41-27-35(7)20-36(8)28-41;1-2-4-5-3-1;/h10-28,37H,1-9H3;1-5H;/q2*-1;+2/t37-;;/m0../s1
• InChIKey: BOIJKQHZTBIFFX-SHRURHRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-{2-[bis(3,5-dimethylphenyl)phosphanyl]phenyl}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-{2-[bis(3,5-dimethylphenyl)phosphanyl]phenyl}cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W009-1; (1S)-1-[(1R)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-[2-[bis(3,5-dimethylphenyl)phosphino]phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-[Di(3,5-xylyl)phosphino]phenyl]ferrocenyl}ethyldi(3,5-xylyl)phosphine; (1S)-1-[(1R)-1-[双(3,5-二甲基苯基)膦基]乙基]-2-[2-[双(3,5-二甲苯基)膦基]苯基]二茂铁（符合 CAS 标准）; (R)-1-{(RP)-2-[2-[二(3,5-二甲苯基)膦基]苯基]二茂铁基}乙基二(3,5-二甲苯基)膦

Database IDs

• CAS Number: 494227-33-7
• MDL Number: MFCD08561128
• PubChem SID: 24884239; 162234859
• PubChem CID: 71310467

CALCULATED PROPERTIES

• Acid pKa: 10.661606
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.407197
• LogD (pH = 7.4): 13.406962
• Log P: 14.4055
• Molar Refractivity: 207.5152 cm^3
• Polarizability: 81.5613 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): C50H52FeP2

DETAILS

Sigma Aldrich - 65683

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