1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene

• ChemBase ID: 143213
• Molecular Formular: C21H26N2
• Molecular Mass: 306.44454
• Monoisotopic Mass: 306.20959884
• SMILES: Cc1cc(c(c(c1)C)N1CCN([C]1)c1c(cc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1N1CCN([C]1)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H26N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9-12H,7-8H2,1-6H3
• InChIKey: LSMWOQFDLBIYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene
• IUPAC Traditional name: 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene
• Synonyms: SIMes; 1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene; 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene; 1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基; 1,3-双(2,4,6-三甲基苯基)-4,5-二氢咪唑-2-亚基

Database IDs

• CAS Number: 173035-11-5
• MDL Number: MFCD11973794
• PubChem SID: 162237434
• PubChem CID: 11228257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.789253
• LogD (pH = 7.4): 7.0585575
• Log P: 7.063344
• Molar Refractivity: 101.3566 cm^3
• Polarizability: 37.075 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-85 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C21H26N2

DETAILS

Sigma Aldrich - 715417

Packaging
250 mg in glass bottle