1,3-bis(2,2':6',2''-terpyridin-4'-ylethynyl)-5-tert-butylbenzene | 909247-11-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,3-bis(2,2':6',2''-terpyridin-4'-ylethynyl)-5-tert-butylbenzene
• 英文别名: 4-[2-[3-Tert-butyl-5-[2-(2,6-dipyridin-2-ylpyridin-4-yl)ethynyl]phenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
• CAS: 909247-11-6
• 化学式: C₄₄H₃₂N₆
• 分子量: 644.778
• InChiKey: CGFRIIRSHJZMGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  50
• 可旋转键数：
  9
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  77.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ammonium hexafluorophosphate 、 zinc(II) tetrafluoroborate hexahydrate 、 1,3-bis(2,2':6',2''-terpyridin-4'-ylethynyl)-5-tert-butylbenzene 以 甲醇 、 乙腈 为溶剂， 以30%的产率得到[Zn6(1,3-bis(2,2':6',2''-terpyridin-4-ylethynyl)5-tert-butylbenzene)6][PF6]12
  参考文献：
  名称：

  Synthesis and photophysical properties for fluorescent hexameric metallomacrocycles: Zinc(II)-mediated self-assembly of bis(terpyridine) ligands

  摘要：

  Two types of hexameric metallomacrocycles, [Zn-6(1)(6)(PF6)(12)] and [Zn-6(2)(6)(PF6)(12)], where 1 is 1,3-bis(2,2':6,2 ''-terpyridine)-5-tert-butylbenzene and 2 is 1,3-bis(2,2':6',2 ''-terpyridinylethynyl)-5-tert-butylbenzene, were self-assembled by capitalizing on terpyridine-Zn(II)-terpyridine connectivity. Their structural compositions were established by H-1 and C-13 NMR, UV-Vis, and mass spectrometry. Incorporation of an ethynyl group in the metallomacrocycle can play a role as an electron trapping site to enhance the molar extinction coefficiency and photocurrent generation. (c) 2006 Published by Elsevier B.V.

  DOI：

  10.1016/j.ica.2006.09.012