3-oxo-1,1,1,5,5,5-hexaphenyl-3-[(triphenylsilyl)oxy]-2,4-dioxa-1,5-disila-3-vanadapentane

• ChemBase ID: 143167
• Molecular Formular: C54H45O4Si3V
• Molecular Mass: 893.1307
• Monoisotopic Mass: 892.20652402
• SMILES: c1ccc(cc1)[Si](c1ccccc1)(c1ccccc1)O[V](=O)(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=[V](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/3C18H15OSi.O.V/c3*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;;/q3*-1;;+3
• InChIKey: WSQFWIWHGOUAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1,1,1,5,5,5-hexaphenyl-3-[(triphenylsilyl)oxy]-2,4-dioxa-1,5-disila-3-vanadapentane
• IUPAC Traditional name: 3-oxo-1,1,1,5,5,5-hexaphenyl-3-[(triphenylsilyl)oxy]-2,4-dioxa-1,5-disila-3-vanadapentane
• Synonyms: NSC 349960; Oxotris(triphenylsilanolato) vanadium; Triphenylsilanol vanadate; Tris(triphenylsiloxy)vanadium oxide; 三(三苯基硅氧基)氧化钒

Database IDs

• CAS Number: 18822-50-9
• MDL Number: MFCD00301697
• PubChem SID: 162237388
• PubChem CID: 336296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 16.283
• LogD (pH = 7.4): 16.283
• Log P: 16.283
• Molar Refractivity: 234.7622 cm^3
• Polarizability: 101.72006 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-226 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C54H45O4Si3V

DETAILS

Sigma Aldrich - 717452

Packaging
1 g in glass bottle
Application
Catalyst for:
• Dual catalyst system for Meyer-Schuster rearrangement1
• Esterification2
• Addition of propargyl alcohols and imines3 or aldehydes4
• Photochemical polymerization of Me methacylate5