methyl 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)benzoate | 1055298-63-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)benzoate
• CAS: 1055298-63-9
• 化学式: C₃₆H₃₂N₂O₃
• 分子量: 540.662
• InChiKey: KKUXXJDOAINBDT-UHFFFAOYSA-N

物化性质

• 沸点：
  667.8±55.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.83
• 重原子数：
  41.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  68.29
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)benzoate 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Integrating replication processes with mechanically interlocked molecular architectures

  摘要：

  A kinetic model for the integration of self-replication with the formation of a mechanically interlocked molecular architecture, namely a rotaxane, is presented. The logical steps required to convert this model into molecular structures through consideration of the design criteria highlighted by the model are discussed and executed. Ultimately, despite careful design, the rotaxane synthesised did not replicate as expected. The reasons for this failure are traced by experiment and computation to the sub-optimal association constant for the pseudorotaxane complex required to form the replicating rotaxane. Additionally, a deleterious supramolecular steric effect, operating through the proximity of the macrocyclic component of the pseudorotaxane to the transition state for the stoppering reaction is identified computationally. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.05.049
• 作为产物：
  描述：

  N-(4,6-dimethylpyridin-2-yl)-4-ethynylbenzamide 、 3-溴-5-((4-叔丁基苯基)乙炔基)苯甲酸甲酯 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 反应 42.0h， 以74%的产率得到methyl 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)benzoate
  参考文献：
  名称：

  Integrating replication processes with mechanically interlocked molecular architectures

  摘要：

  A kinetic model for the integration of self-replication with the formation of a mechanically interlocked molecular architecture, namely a rotaxane, is presented. The logical steps required to convert this model into molecular structures through consideration of the design criteria highlighted by the model are discussed and executed. Ultimately, despite careful design, the rotaxane synthesised did not replicate as expected. The reasons for this failure are traced by experiment and computation to the sub-optimal association constant for the pseudorotaxane complex required to form the replicating rotaxane. Additionally, a deleterious supramolecular steric effect, operating through the proximity of the macrocyclic component of the pseudorotaxane to the transition state for the stoppering reaction is identified computationally. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.05.049