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

• ChemBase ID: 139749
• Molecular Formular: C42H36FeP2
• Molecular Mass: 658.527762
• Monoisotopic Mass: 658.16416191
• SMILES: C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1c1ccccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Fe+2]
• InChI: InChI=1S/C37H31P2.C5H5.Fe/c1-29(38(30-17-6-2-7-18-30)31-19-8-3-9-20-31)34-26-16-27-35(34)36-25-14-15-28-37(36)39(32-21-10-4-11-22-32)33-23-12-5-13-24-33;1-2-4-5-3-1;/h2-29H,1H3;1-5H;/q2*-1;+2/t29-;;/m0../s1
• InChIKey: OISZUQLTHODEJJ-UJXPALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-(diphenylphosphanyl)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-(diphenylphosphanyl)ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W002-1; (1S)-1-[(1R)-1-(Diphenylphosphino)ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldiphenylphosphine; (1S)-1-[(1R)-1-(二苯基膦)乙基]-2-[2-(二苯基膦)苯基]二茂铁（符合 CAS 标准）; (R)-1-{(RP)-2-[2-(二苯基膦)苯基]二茂铁基}乙基二苯基膦

Database IDs

• CAS Number: 388079-58-1
• MDL Number: MFCD08561123
• PubChem SID: 24884223; 162233997
• PubChem CID: 71310306

CALCULATED PROPERTIES

• Acid pKa: 11.52562
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.6696
• LogD (pH = 7.4): 9.669567
• Log P: 10.6679
• Molar Refractivity: 167.1856 cm^3
• Polarizability: 67.45481 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): C42H36FeP2

DETAILS

Sigma Aldrich - 65673

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