5-Butyl-11,17-dithiophen-2-yl-2,8,14-triselena-4,6,10,12,16,18,19,20,21-nonazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene | 1438404-82-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 5-Butyl-11,17-dithiophen-2-yl-2,8,14-triselena-4,6,10,12,16,18,19,20,21-nonazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
• 英文别名: 5-butyl-11,17-dithiophen-2-yl-2,8,14-triselena-4,6,10,12,16,18,19,20,21-nonazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
• CAS: 1438404-82-0
• 化学式: C₂₁H₁₅N₉S₂Se₃
• 分子量: 694.422
• InChiKey: UTWONQAIWIBSQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.68
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  173
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2,4-diselenocyanato-6-(thien-2-yl)-1,3,5-triazine 、 2-butyl-4,6-dichloro-1,3,5-triazine 在 sodium tetrahydroborate 作用下， 以 水 、 丙酮 为溶剂， 反应 7.0h， 生成 5-Butyl-11,17-dithiophen-2-yl-2,8,14-triselena-4,6,10,12,16,18,19,20,21-nonazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene 、 4,6,10,12,16,18,19,20,21-nonaaza-5,11-dibutyl-2,8,14-triselena-17-(thien-2-yl)calix[3]arene
  参考文献：
  名称：

  Synthetic Protocols towards Selenacalix[3]triazines

  摘要：

  Selenium-bridged heteracalixarenes were synthesized by convenient one-pot SNAr reactions starting from variously 2-substituted 4,6-dichloro-1,3,5-triazine building blocks. Reactions of these precursors with sodium hydroselenide afforded the selenacalix[3]triazines as the only macrocyclic products. Yields of the cyclotrimers were significantly increased by optimization of the macrocyclization conditions, the optimum parameters being dependent on the triazine functionalization pattern. X-ray diffraction studies allowed unambiguous identification of the structures and comparison with the solid-state features of analogous heteracalixarenes.

  DOI：

  10.1055/s-0032-1318265

文献信息

• Synthetic Protocols towards Selenacalix[3]triazines
  作者：Wim Dehaen、Joice Thomas、Wim Van Rossom、Kristof Van Hecke、Luc Van Meervelt、Mario Smet

  DOI：10.1055/s-0032-1318265

  日期：——

  Selenium-bridged heteracalixarenes were synthesized by convenient one-pot SNAr reactions starting from variously 2-substituted 4,6-dichloro-1,3,5-triazine building blocks. Reactions of these precursors with sodium hydroselenide afforded the selenacalix[3]triazines as the only macrocyclic products. Yields of the cyclotrimers were significantly increased by optimization of the macrocyclization conditions, the optimum parameters being dependent on the triazine functionalization pattern. X-ray diffraction studies allowed unambiguous identification of the structures and comparison with the solid-state features of analogous heteracalixarenes.