λ2-iron(2+) ion 3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 143598
• Molecular Formular: C29H30FeNOP
• Molecular Mass: 495.373361
• Monoisotopic Mass: 495.14143872
• SMILES: CC(C)(C)[C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.CC([C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)(C)C.[Fe+2]
• InChI: InChI=1S/C24H25NOP.C5H5.Fe/c1-24(2,3)22-17-26-23(25-22)20-15-10-16-21(20)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-16,22H,17H2,1-3H3;1-5H;/q2*-1;+2/t22-;;/m1../s1
• InChIKey: JTWUNUBQGSFMMO-GJICFQLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (2R)-1-[(4S)-4-(1,1-Dimethylethyl)-4,5-dihydro-2-oxazolyl]-2-(diphenylphosphino)ferrocene (acc to CAS); Naud ligand SL-N004-2; (S)-4-tert-Butyl-2-[(SP)-2-(diphenylphosphino)ferrocenyl]-2-oxazoline

Database IDs

• CAS Number: 163169-15-1
• MDL Number: MFCD19105639
• PubChem SID: 162237816
• PubChem CID: 71310997

CALCULATED PROPERTIES

• Acid pKa: 11.576488
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8182254
• LogD (pH = 7.4): 5.827649
• Log P: 6.7866
• Molar Refractivity: 112.3714 cm^3
• Polarizability: 44.214085 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C29H30FeNOP

DETAILS

Sigma Aldrich - 779830

General description
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