| 922704-48-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 922704-48-1
• 化学式: C₆₁H₆₄Cl₃N₁₁O₆
• 分子量: 1153.61
• InChiKey: KQDJAYFEHJTPKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.44
• 重原子数：
  81.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  265.31
• 氢给体数：
  8.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  、 4-氯-2,6-吡啶二羰基二氯 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 13.0h， 生成 6,19,32,45-Tetrachloro-9,22,29,42-tetrahydroxy-12,13,25,26,38,39,51,52,53,54,56,57,59,60,62,63-hexadecamethyl-2,10,15,23,28,36,41,49,55,58,61,64-dodecazanonacyclo[48.2.2.211,14.224,27.237,40.14,8.117,21.130,34.143,47]tetrahexaconta-1(53),4(64),5,7,9,11,13,17(61),18,20,22,24,26,28,30,32,34(58),37(57),38,40(56),41,43,45,47(55),50(54),51,59,62-octacosaene-3,16,35,48-tetrone
  参考文献：
  名称：

  Macrocycles with two exclusive hydrogen-bonding modes

  摘要：

  A series of large, 44-membered macrocycles 7a-e were synthesized and characterized, which display two different diagonal binding modes. The unsubstituted macrocycle 7a strongly binds naphthalene-2,6-dicarboxylate through hydrogen bonds with the association constant (K-a +/- 15%) of 4500 M-1 in 40% (v/v) CD3CN/CDCl3 at 23 +/- 1 degrees C. Introduction of an electron-withdrawing substituent (Cl) at all four corners increases the binding affinity (22,000 M-1 for 7b), while that of an electron-donating substituent (pyrrolidinyl) greatly decreases it (150 M-1 for 7c). The same propensity has been observed with macrocycles 7d and 7e bearing different substituents at two diagonal corners, suggesting that the relative population of the binding modes would be modulated by controlling the electron density of the aromatic ring. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.09.127
• 作为产物：
  描述：

  在 三乙胺 、 三氟乙酸 作用下， 以 氯仿 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Macrocycles with two exclusive hydrogen-bonding modes

  摘要：

  A series of large, 44-membered macrocycles 7a-e were synthesized and characterized, which display two different diagonal binding modes. The unsubstituted macrocycle 7a strongly binds naphthalene-2,6-dicarboxylate through hydrogen bonds with the association constant (K-a +/- 15%) of 4500 M-1 in 40% (v/v) CD3CN/CDCl3 at 23 +/- 1 degrees C. Introduction of an electron-withdrawing substituent (Cl) at all four corners increases the binding affinity (22,000 M-1 for 7b), while that of an electron-donating substituent (pyrrolidinyl) greatly decreases it (150 M-1 for 7c). The same propensity has been observed with macrocycles 7d and 7e bearing different substituents at two diagonal corners, suggesting that the relative population of the binding modes would be modulated by controlling the electron density of the aromatic ring. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2006.09.127