1,3,5-tris[3-(3-phenylureido)phenylethynyl]benzene | 1095314-47-8

• 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-(3-phenylureido)phenylethynyl]benzene
• 英文别名: 1-[3-[2-[3,5-Bis[2-[3-(phenylcarbamoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-phenylurea；1-[3-[2-[3,5-bis[2-[3-(phenylcarbamoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-phenylurea
• CAS: 1095314-47-8
• 化学式: C₅₁H₃₆N₆O₃
• 分子量: 780.885
• InChiKey: IQEYWLAQPSVPPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  60
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  123
• 氢给体数：
  6
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  异氰酸苯酯 、 3,3',3''-(benzene-1,3,5-triyl)tris(ethyne-1,2-diyl)trianiline 以 1,2-二氯乙烷 为溶剂， 以83%的产率得到1,3,5-tris[3-(3-phenylureido)phenylethynyl]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

文献信息

• Synthesis and estimation of gelation ability of C3-symmetry tris-urea compounds
  作者：Masamichi Yamanaka、Tomoe Nakagawa、Ryohei Aoyama、Tomohiko Nakamura

  DOI：10.1016/j.tet.2008.10.036

  日期：2008.12

  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.