| 1300602-26-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1300602-26-9
• 化学式: C₆₂H₅₈N₆O₂
• 分子量: 919.182
• InChiKey: WZPCFJKXZXSTMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.51
• 重原子数：
  70.0
• 可旋转键数：
  0.0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  53.58
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 二乙醇胺 作用下， 以 甲醇 、 水 为溶剂， 反应 48.0h， 以96%的产率得到16,18,38,40-Tetrazaheptacyclo[40.2.2.211,14.220,23.233,36.14,8.126,30]tetrapentaconta-1(45),4(54),5,7,11,13,20,22,26,28,30(49),33(48),34,36(47),42(46),43,50,52-octadecaen-2,9,24,31-tetrayne-17,39-dione
  参考文献：
  名称：

  Self-Assembled Phenylethynylene Bis-urea Macrocycles Facilitate the Selective Photodimerization of Coumarin

  摘要：

  There is much interest in designing molecular sized containers that influence and facilitate chemical reactions within their nanocavities. On top of the advantages of improved yield and selectivity, the studies of reactions in confinement also give important clues that extend our basic understanding of chemical processes. We report here, the synthesis and self-assembly of an expanded bis-urea macrocycle to give crystals with columnar channels. Constructed from two C-shaped phenylethynylene units and two urea groups, the macrocycle affords a large pore with a diameter of similar to 9 angstrom. Despite its increased size, the macrocycles assemble into columns with high fidelity to afford porous crystals. The porosity and accessibility of these channels have been demonstrated by gas adsorption studies and by the uptake of coumarin to afford solid inclusion complexes. Upon UV-irradiation, these inclusion complexes facilitate the conversion of coumarin to its anti-head-to-head (HH) photodimer with high selectivity. This is contrary to what is observed upon the solid-state irradiation of coumarin, which affords photodimers with low selectivity and conversion.

  DOI：

  10.1021/ja110779h
• 作为产物：
  描述：

  1,3-二乙炔苯 在 哌啶 、 bis-triphenylphosphine-palladium(II) chloride 、 N-溴代丁二酰亚胺(NBS) 、 copper(l) iodide 、 sodium hydride 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 67.75h， 生成
  参考文献：
  名称：

  Self-Assembled Phenylethynylene Bis-urea Macrocycles Facilitate the Selective Photodimerization of Coumarin

  摘要：

  There is much interest in designing molecular sized containers that influence and facilitate chemical reactions within their nanocavities. On top of the advantages of improved yield and selectivity, the studies of reactions in confinement also give important clues that extend our basic understanding of chemical processes. We report here, the synthesis and self-assembly of an expanded bis-urea macrocycle to give crystals with columnar channels. Constructed from two C-shaped phenylethynylene units and two urea groups, the macrocycle affords a large pore with a diameter of similar to 9 angstrom. Despite its increased size, the macrocycles assemble into columns with high fidelity to afford porous crystals. The porosity and accessibility of these channels have been demonstrated by gas adsorption studies and by the uptake of coumarin to afford solid inclusion complexes. Upon UV-irradiation, these inclusion complexes facilitate the conversion of coumarin to its anti-head-to-head (HH) photodimer with high selectivity. This is contrary to what is observed upon the solid-state irradiation of coumarin, which affords photodimers with low selectivity and conversion.

  DOI：

  10.1021/ja110779h