3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)-N-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)benzamide | 1055298-10-6

• 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: 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)-N-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)benzamide
• 英文别名: 3-[2-(4-tert-butylphenyl)ethynyl]-5-[2-[4-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzamide
• CAS: 1055298-10-6
• 化学式: C₄₅H₃₆N₄O₄
• 分子量: 696.805
• InChiKey: PJTCFMKKRJCLNT-UHFFFAOYSA-N

物化性质

• 沸点：
  792.0±60.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  53
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  、 3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)-N-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)benzamide 以 氘代氯仿 为溶剂， 反应 8.0h， 以49%的产率得到2-[3-[(3aS,6aR)-2-(4-tert-butylphenyl)-5-[4-[[3-[2-(4-tert-butylphenyl)ethynyl]-5-[2-[4-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl]ethynyl]benzoyl]amino]phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-5-propoxyphenyl]acetic acid
  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：

  马来酸酐 、 N-(4-aminophenyl)-3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)benzamide 在 溶剂黄146 作用下， 反应 17.0h， 以61%的产率得到3-((4-tert-butylphenyl)ethynyl)-5-((4-(4,6-dimethylpyridin-2-ylcarbamoyl)phenyl)ethynyl)-N-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)benzamide
  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