2,5,8-tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalene | 1178510-98-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,5,8-tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalene
• 英文别名: 3,7,11-Tritert-butyl-2,4,6,8,10,12-hexazatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,10-hexaene；3,7,11-tritert-butyl-2,4,6,8,10,12-hexazatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,10-hexaene
• CAS: 1178510-98-9
• 化学式: C₁₉H₂₈N₆
• 分子量: 340.472
• InChiKey: UYFAEYNQRUMXSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  76
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,5,8-tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalene 、 四乙基氯化铵 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 1.5h， 以100%的产率得到2,5,8-tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalenyl tetraethylammonium
  参考文献：
  名称：

  Hexaazaphenalene Derivatives: One-Pot Synthesis, Hydrogen-Bonded Chiral Helix, and Fluorescence Properties

  摘要：

  Symmetric hexaazaphenalenes (R = phenyl and tert-butyl) have been synthesized by one-pot condensations of corresponding amidine hydrochlorides with tricyanomethanide. The hexaazaphenalenes are linked with each other by a N-H center dot center dot center dot N hydrogen-bonding interaction in the crystalline states. Interestingly, a planar and achiral tert-butylated derivative was crystallized in a chiral space group with assembly of one-handed helical hydrogen-bonded chains. Hexaazaphenalenyl anions were isolated as air- and water-stable tetraethyl ammonium salts.

  DOI：

  10.1021/ol102200v
• 作为产物：
  描述：

  4,6-diamino-2-tert-butyl-5-cyanopyrimidine 以 N,N-二甲基乙酰胺 为溶剂， 反应 24.0h， 以1.33 g的产率得到2,5,8-tri-tert-butyl-1,3,4,6,7,9-hexaazaphenalene
  参考文献：
  名称：

  Hexaazaphenalene Derivatives: One-Pot Synthesis, Hydrogen-Bonded Chiral Helix, and Fluorescence Properties

  摘要：

  Symmetric hexaazaphenalenes (R = phenyl and tert-butyl) have been synthesized by one-pot condensations of corresponding amidine hydrochlorides with tricyanomethanide. The hexaazaphenalenes are linked with each other by a N-H center dot center dot center dot N hydrogen-bonding interaction in the crystalline states. Interestingly, a planar and achiral tert-butylated derivative was crystallized in a chiral space group with assembly of one-handed helical hydrogen-bonded chains. Hexaazaphenalenyl anions were isolated as air- and water-stable tetraethyl ammonium salts.

  DOI：

  10.1021/ol102200v

文献信息

• Jiang, Yuqin; Zhang, Huaqiang; Wan, Xiangjian, Zeitschrift fur Naturforschung, B: Chemical Sciences, 2008, vol. 63, # 12, p. 1425 - 1430
  作者：Jiang, Yuqin、Zhang, Huaqiang、Wan, Xiangjian、Xue, Xiaosong、Liu, Yuanhai、Song, Haibin、Yu, Ao、Chen, Yongsheng

  DOI：——

  日期：——