1,3,5-tris(3-nitrophenylethynyl)benzene | 1095314-60-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 1,3,5-tris(3-nitrophenylethynyl)benzene
• CAS: 1095314-60-5
• 化学式: C₃₀H₁₅N₃O₆
• 分子量: 513.466
• InChiKey: RKFAFPZBVUQCTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  39.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  129.42
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,3,5-tris(3-nitrophenylethynyl)benzene 在 tin(II) chloride dihdyrate 作用下， 以 1,4-二氧六环 为溶剂， 反应 5.0h， 以78%的产率得到3,3',3''-(benzene-1,3,5-triyl)tris(ethyne-1,2-diyl)trianiline
  参考文献：
  名称：

  Synthesis and estimation of gelation ability of C3-symmetry tris-urea compounds

  摘要：

  C-3-Symmetry tris-urea low molecular weight gelator (LMWG) (1), which shows chemical stimuli responsible for a sol-gel phase transition, was divided into five regions. Based on the division, 22 derivatives were synthesized. The gelation ability of these derivatives was tested in nine organic solvents with a wide range of values for relative static permittivity (epsilon(r)-47.2-1.89). Some derivatives showed a better performance as LMWGs than the original tris-urea LMWG (1). For example, the critical gelation concentration (CGC) in acetone was improved from 1.5 wt % to 0.5 wt % by changing the core substituent (18). Highly versatile LMWG for a variety of solvents was obtained by changing the linker moiety (23). Structural information to design tris-urea LMWGs is important to create rationally a functional supramolecular gel. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.036
• 作为产物：
  描述：

  1,3,5-三乙炔苯 、 间溴硝基苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以70%的产率得到1,3,5-tris(3-nitrophenylethynyl)benzene
  参考文献：
  名称：

  Synthesis and estimation of gelation ability of C3-symmetry tris-urea compounds

  摘要：

  C-3-Symmetry tris-urea low molecular weight gelator (LMWG) (1), which shows chemical stimuli responsible for a sol-gel phase transition, was divided into five regions. Based on the division, 22 derivatives were synthesized. The gelation ability of these derivatives was tested in nine organic solvents with a wide range of values for relative static permittivity (epsilon(r)-47.2-1.89). Some derivatives showed a better performance as LMWGs than the original tris-urea LMWG (1). For example, the critical gelation concentration (CGC) in acetone was improved from 1.5 wt % to 0.5 wt % by changing the core substituent (18). Highly versatile LMWG for a variety of solvents was obtained by changing the linker moiety (23). Structural information to design tris-urea LMWGs is important to create rationally a functional supramolecular gel. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.036