1,2,3,4,5,6,7,8,9,10,11,12-Dodecakis-p-tolyloxy-triphenylene | 190504-59-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 1,2,3,4,5,6,7,8,9,10,11,12-Dodecakis-p-tolyloxy-triphenylene
• 英文别名: Dodecakis(4-methylphenoxy)triphenylene；1,2,3,4,5,6,7,8,9,10,11,12-dodecakis(4-methylphenoxy)triphenylene
• CAS: 190504-59-7
• 化学式: C₁₀₂H₈₄O₁₂
• 分子量: 1501.78
• InChiKey: AXPIQJFCQVFNBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  28.4
• 重原子数：
  114
• 可旋转键数：
  24
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  三亚苯,十二氟- 、 sodium 4-methylphenoxide 以 various solvent(s) 为溶剂， 反应 720.0h， 以45%的产率得到1,2,3,4,5,6,7,8,9,10,11,12-Dodecakis-p-tolyloxy-triphenylene
  参考文献：
  名称：

  Synthesis and structural properties of the first dodecakis(aryloxy)triphenylenes

  摘要：

  Dodecaethers 1-3, members of a new class of molecule, were prepared by persubstitution of perfluorotriphenylene 4 by the appropriate phenolate nucleophiles in 1,3-dimethylimidazolidin-2-one (DMEU) as solvent. An exactly C-2-symmetric conformation has been established by X-ray analysis for dodecakis(p-tolyloxy)triphenylene 2 in its molecular crystal, whilst counterpart 3, possessing the more extended p-phenylphenoxy side-chain, is a new host capable of forming crystalline inclusion compounds with guest species such as acetonitrile, and di-, tri-, and tetra-glyme, for example. (C) 1997 Elsevier Science B.V.

  DOI：

  10.1016/s0022-2860(96)09597-x