1-(isoquinolin-1-ylethynyl)-2-(4-phenylbut-3-ynyl)isoquinolinium trifluoromethanesulfonate | 1229283-35-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 1-(isoquinolin-1-ylethynyl)-2-(4-phenylbut-3-ynyl)isoquinolinium trifluoromethanesulfonate
• CAS: 1229283-35-5
• 化学式: CF₃O₃S*C₃₀H₂₁N₂
• 分子量: 558.581
• InChiKey: LAXQGSUSBOAMBR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.57
• 重原子数：
  40.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  73.97
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(isoquinolin-1-ylethynyl)-2-(4-phenylbut-3-ynyl)isoquinolinium trifluoromethanesulfonate 、 pent-4-yn-1-yl trifluoromethanesulfonate 以 二氯甲烷 为溶剂， 反应 67.0h， 以58%的产率得到2-(pent-4-ynyl)-1-((2-(4-phenylbut-3-ynyl)isoquinolinium-1-yl)ethynyl)isoquinolinium trifluoromethanesulfonate
  参考文献：
  名称：

  Highly modular assembly of cationic helical scaffolds: rapid synthesis of diverse helquats via differential quaternization

  摘要：

  A protocol for rapid and highly modular assembly of a diverse set of helquats is described. From a common bis-isoquinoline precursor, two successive distinct pyridine-type nitrogen quaternizations followed by rhodium-catalyzed [2+2+2] cycloaddition afford non-symmetric [7]helquats. This route allows for straightforward molecular editing of cationic helical skeletons as exemplified by the synthesis of 15 different [5]-, [6]-, and [7]helquats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.03.007
• 作为产物：
  描述：

  1,2-di(isoquinolin-1-yl)ethyne 、 4-phenylbut-3-yn-1-yl trifluoromethanesulfonate 以 甲苯 为溶剂， 反应 25.0h， 以90%的产率得到1-(isoquinolin-1-ylethynyl)-2-(4-phenylbut-3-ynyl)isoquinolinium trifluoromethanesulfonate
  参考文献：
  名称：

  Highly modular assembly of cationic helical scaffolds: rapid synthesis of diverse helquats via differential quaternization

  摘要：

  A protocol for rapid and highly modular assembly of a diverse set of helquats is described. From a common bis-isoquinoline precursor, two successive distinct pyridine-type nitrogen quaternizations followed by rhodium-catalyzed [2+2+2] cycloaddition afford non-symmetric [7]helquats. This route allows for straightforward molecular editing of cationic helical skeletons as exemplified by the synthesis of 15 different [5]-, [6]-, and [7]helquats. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.03.007