| 1044518-59-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1044518-59-3
• 化学式: C₁₁₈H₁₄₆O₁₀
• 分子量: 1724.45
• InChiKey: NOXCHRJVLCOHHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  28.0
• 重原子数：
  128.0
• 可旋转键数：
  6.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  180.3
• 氢给体数：
  8.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  、 4-methylpentyl 4-methylbenzenesulfonate 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 8.0h， 以62%的产率得到
  参考文献：
  名称：

  Self-Assembly Dynamics of Modular Homoditopic Bis-calix[5]arenes and Long-Chain α,ω-Alkanediyldiammonium Components

  摘要：

  Homoditopic building blocks 1, featuring two pi-rich cone-like calix[5]arene moieties connected at their narrow rims by a rigid o-, m-, or p-xylyl spacer in a centrosymmetric divergent arrangement, show a remarkable tendency to spontaneously and reversibly self-assemble with the complementary homoditopic alpha,omega-alkanediyldiammonium dipicrate guest salts C-8-C-12 center dot 2Pic through iterative intermolecular inclusion events. forming supramolecular assemblies whose composition and dynamics strongly depend upon the length of the connector, the geometry of the spacer. as well as the concentration and/or molar ratios between the two components. H-1 NMR spectroscopy and ESI-MS studies of 1/C-n center dot 2Pic modular homoditopic pairs support the formation of discrete (bis)-endo-cavity assemblies with the shorter C-8 and C-9 connectors, and/or (poly)capsular assemblies with the longer C-10-C-12 components under appropriate concentrations and molar ratios (50 mM equimolar solutions). H-1 NMR titration experiments and diffusion NMR studies provide clear evidence for the self-assembly dynamics of the complementary pairs here investigated.

  DOI：

  10.1021/jo801202h
• 作为产物：
  描述：

  4-叔丁基杯[5]芳烃 、 1,2-二(溴甲基)苯 在 cesium fluoride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以56%的产率得到
  参考文献：
  名称：

  Self-Assembly Dynamics of Modular Homoditopic Bis-calix[5]arenes and Long-Chain α,ω-Alkanediyldiammonium Components

  摘要：

  Homoditopic building blocks 1, featuring two pi-rich cone-like calix[5]arene moieties connected at their narrow rims by a rigid o-, m-, or p-xylyl spacer in a centrosymmetric divergent arrangement, show a remarkable tendency to spontaneously and reversibly self-assemble with the complementary homoditopic alpha,omega-alkanediyldiammonium dipicrate guest salts C-8-C-12 center dot 2Pic through iterative intermolecular inclusion events. forming supramolecular assemblies whose composition and dynamics strongly depend upon the length of the connector, the geometry of the spacer. as well as the concentration and/or molar ratios between the two components. H-1 NMR spectroscopy and ESI-MS studies of 1/C-n center dot 2Pic modular homoditopic pairs support the formation of discrete (bis)-endo-cavity assemblies with the shorter C-8 and C-9 connectors, and/or (poly)capsular assemblies with the longer C-10-C-12 components under appropriate concentrations and molar ratios (50 mM equimolar solutions). H-1 NMR titration experiments and diffusion NMR studies provide clear evidence for the self-assembly dynamics of the complementary pairs here investigated.

  DOI：

  10.1021/jo801202h