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

• ChemBase ID: 139750
• Molecular Formular: C46H44FeP2
• Molecular Mass: 714.634082
• Monoisotopic Mass: 714.22676217
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)[C@H](C)C1=C[CH-]C=C1c1ccccc1P(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=C1c1ccccc1P(c1ccccc1)c1ccccc1)C)c1cc(C)cc(c1)C.[Fe+2]
• InChI: InChI=1S/C41H39P2.C5H5.Fe/c1-29-23-30(2)26-36(25-29)42(37-27-31(3)24-32(4)28-37)33(5)38-20-14-21-39(38)40-19-12-13-22-41(40)43(34-15-8-6-9-16-34)35-17-10-7-11-18-35;1-2-4-5-3-1;/h6-28,33H,1-5H3;1-5H;/q2*-1;+2/t33-;;/m1../s1
• InChIKey: CGPSMBVEMDTSCZ-QYKZUBHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1R)-1-[bis(3,5-dimethylphenyl)phosphanyl]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-[(1R)-1-[bis(3,5-dimethylphenyl)phosphanyl]ethyl]-4-[2-(diphenylphosphanyl)phenyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Walphos SL-W006-1; (1S)-1-[(1R)-1-[Bis(3,5-dimethylphenyl)phosphino]ethyl]-2-[2-(diphenylphosphino)phenyl]ferrocene (acc to CAS); (R)-1-{(RP)-2-[2-(Diphenylphosphino)phenyl]ferrocenyl}ethyldi(3,5-xylyl)phosphine; (1S)-1-[(1R)-1-[双(3,5-二甲基苯基)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(3,5-二甲苯基)膦

Database IDs

• CAS Number: 494227-31-5
• MDL Number: MFCD04117712
• PubChem SID: 162233998; 24884233
• PubChem CID: 71310308

CALCULATED PROPERTIES

• Acid pKa: 11.52562
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.5384
• LogD (pH = 7.4): 11.538367
• Log P: 12.5367
• Molar Refractivity: 187.3504 cm^3
• Polarizability: 74.509705 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): C46H44FeP2

DETAILS

Sigma Aldrich - 65679

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