2,2,6,6-tetramethyl-N,N,3,5-tetrakis(trimethylsilyl)-3,5-diaza-2,6-disila-4-ceraheptan-4-amine

• ChemBase ID: 136708
• Molecular Formular: C18H54CeN3Si6
• Molecular Mass: 621.27046
• Monoisotopic Mass: 620.19877094
• SMILES: C[Si](C)(C)N([Si](C)(C)C)[Ce](N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Canonical SMILES: C[Si](N([Si](C)(C)C)[Ce](N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)(C)C
• InChI: InChI=1S/3C6H18NSi2.Ce/c3*1-8(2,3)7-9(4,5)6;/h3*1-6H3;/q3*-1;+3
• InChIKey: DPCZDYUESIKMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-N,N,3,5-tetrakis(trimethylsilyl)-3,5-diaza-2,6-disila-4-ceraheptan-4-amine
• IUPAC Traditional name: 2,2,6,6-tetramethyl-N,N,3,5-tetrakis(trimethylsilyl)-3,5-diaza-2,6-disila-4-ceraheptan-4-amine
• Synonyms: 1,1,1-Trimethyl-N-(trimethylsilyl)silanamine cerium(III) salt; Tris[N,N-bis(trimethylsilyl)amide]cerium(III); 三[N,N-双(三甲基硅基)酰胺]铈(III)

Database IDs

• CAS Number: 41836-21-9
• MDL Number: MFCD03411241
• PubChem SID: 24878979; 162230978
• PubChem CID: 4193512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0852274
• LogD (pH = 7.4): -0.62881976
• Log P: -0.0222
• Molar Refractivity: 116.097 cm^3
• Polarizability: 61.59752 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 132-140 °C(lit.)
• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3396
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15-34
• Safety Statements: 7/8-16-26-36/37/39-43-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H261-H314
• GHS Precautionary statements: P210-P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3396 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 96%
• Linear Formula: Ce(N(Si(CH3)3)2)3

DETAILS

Sigma Aldrich - 547786

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Amidocerium(IV) oxides1
• Sterically encumbered N-heterocyclic carbene ligands2
• Lanthanide imidodiphosphinate complexes with electroluminescent properties3
• Lanthanide complexes of an oxazoline-phenoxide hybrid chelate4Reactant for:
• One-electron oxidation to produce tetravalent cerium compounds5
• Addition-elimination reactions across the M-C bond of metal N-heterocyclic carbenes6