4-nitro-N-[24-[(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]benzamide | 430457-43-5

• 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: 4-nitro-N-[24-[(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]benzamide
• CAS: 430457-43-5
• 化学式: C₃₄H₃₂N₄O₁₂
• 分子量: 688.648
• InChiKey: GESHQWONOJTFRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.27
• 重原子数：
  50.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  199.86
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  4-nitro-N-[24-[(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]benzamide 、 碘甲烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以96%的产率得到N-methyl-N-[24-[methyl-(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-4-nitrobenzamide
  参考文献：
  名称：

  Recognition-directed assembly of salt-binding [2]rotaxanes

  摘要：

  This paper describes the synthesis of four isomeric [2]rotaxanes and includes the first example of a salt binding [2]rotaxane with the following key observations. In polar solvents the [2]rotaxane undergoes a relatively slow co-conformational exchange that produces broad signals in the H-1 NMR spectrum. Upon complexation with K+, the NMR signals sharpen apparently because the rotaxane adopts a single co-conformation. In contrast, the binding of Cl- has no effect on the rotaxane's dynamic behavior. Although the binding of K+ induces a preorganization of the [2]rotaxane it does not change the rotaxane/Cl association constant. The paper finishes with a discussion of the future directions of this work. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01108-5
• 作为产物：
  描述：

  反式-4,5-二硝基二苯并-18-冠-6 在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-nitro-N-[24-[(4-nitrobenzoyl)amino]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]benzamide
  参考文献：
  名称：

  Recognition-directed assembly of salt-binding [2]rotaxanes

  摘要：

  This paper describes the synthesis of four isomeric [2]rotaxanes and includes the first example of a salt binding [2]rotaxane with the following key observations. In polar solvents the [2]rotaxane undergoes a relatively slow co-conformational exchange that produces broad signals in the H-1 NMR spectrum. Upon complexation with K+, the NMR signals sharpen apparently because the rotaxane adopts a single co-conformation. In contrast, the binding of Cl- has no effect on the rotaxane's dynamic behavior. Although the binding of K+ induces a preorganization of the [2]rotaxane it does not change the rotaxane/Cl association constant. The paper finishes with a discussion of the future directions of this work. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01108-5