4-[3-[17,29-Diazido-11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]triazol-4-yl]butan-1-amine | 1450917-91-5

• 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-[3-[17,29-Diazido-11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]triazol-4-yl]butan-1-amine
• CAS: 1450917-91-5
• 化学式: C₇₈H₉₂N₁₆O₆
• 分子量: 1349.69
• InChiKey: KBWSNABYKXMLJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.6
• 重原子数：
  100
• 可旋转键数：
  22
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  194
• 氢给体数：
  1
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  在 苦味酸 作用下， 以 氘代乙腈 为溶剂， 生成 4-[3-[17,29-Diazido-11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(1-methylimidazol-2-yl)methoxy]-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]triazol-4-yl]butan-1-amine
  参考文献：
  名称：

  Proton-induced motion in a molecular cup-and-ball zinc funnel complex

  摘要：

  A Zn(II)-funnel metal complex built around a calix[6]arene cavity can undergo a dramatic conformational change upon a protonic stress with the use of a primary amine intermediate. In the resting state, the strong amine ligand is bound to the Zn(II) cation and the hydroxyl arm is pending out of the cavity. Addition of an acid causes the protonation of the amine and the self-coordination of the hydroxyl arm into the calix cavity. This switch, which is fully reversible and operated with sequential additions of acid and base, is reminiscent at the molecular level, of a cup-and-ball toy. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.04.065