| 246256-72-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 246256-72-4
• 化学式: C₆₅H₉NO₂
• 分子量: 835.792
• InChiKey: YNFKBVWDHVOIPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.6
• 重原子数：
  68
• 可旋转键数：
  5
• 环数：
  33.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  29.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  C₆₅H₉N₃O₂ 在 三氟甲磺酸 作用下， 以 邻二氯苯 为溶剂， 反应 0.1h， 生成
  参考文献：
  名称：

  Facile and Exclusive Formation of Aziridinofullerenes by Acid-catalyzed Denitrogenation of Triazolinofullerenes

  摘要：

  Variously substituted [6,6]closed aziridinofullerenes were exclusively obtained from acid-catalyzed denitrogenation of triazolinofullerenes without formation of relevant [5,6]open azafulleroids, which are the major products on noncatalyzed denitrogenation. The mechanistic consideration by DFT calculations suggested a reaction sequence involving initial pre-equilibrium protonation of the triazoline N-1 atom, generation of aminofullerenyl cation by nitrogen-extrusion, and final aziridination.

  DOI：

  10.1021/ol302928d

文献信息

• Facile and Exclusive Formation of Aziridinofullerenes by Acid-catalyzed Denitrogenation of Triazolinofullerenes
  作者：Naohiko Ikuma、Tsubasa Mikie、Yuta Doi、Koji Nakagawa、Ken Kokubo、Takumi Oshima

  DOI：10.1021/ol302928d

  日期：2012.12.7

  Variously substituted [6,6]closed aziridinofullerenes were exclusively obtained from acid-catalyzed denitrogenation of triazolinofullerenes without formation of relevant [5,6]open azafulleroids, which are the major products on noncatalyzed denitrogenation. The mechanistic consideration by DFT calculations suggested a reaction sequence involving initial pre-equilibrium protonation of the triazoline N-1 atom, generation of aminofullerenyl cation by nitrogen-extrusion, and final aziridination.