1,3-bis[2-(9-bromononyl)tetrazol-5-yl]benzene | 1187328-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-bis[2-(9-bromononyl)tetrazol-5-yl]benzene
• 英文别名: 2-(9-Bromononyl)-5-[3-[2-(9-bromononyl)tetrazol-5-yl]phenyl]tetrazole
• CAS: 1187328-23-9
• 化学式: C₂₆H₄₀Br₂N₈
• 分子量: 624.465
• InChiKey: UHCXXLSTZAJGCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  36
• 可旋转键数：
  20
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  87.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3-二(2H-1,2,3,4-四唑-5-基)苯 、 1,3-bis[2-(9-bromononyl)tetrazol-5-yl]benzene 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 以18%的产率得到di-meta-benzenotetra(5',2'-tetrazolo)[5'-(2)-2'-(9)]-cyclophane
  参考文献：
  名称：

  First X-ray structural characterisation of host–guest interactions in tetra-tetrazole macrocycles

  摘要：

  The syntheses of tetra-tetrazole macrocycles, containing two 1,3-bis(tetrazole)benzene units linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. The crystal structures of two 1,3-bis(tetrazole)benzenes containing pendant bromoalkyl chains (n=3 or 5) are reported. A tetra-tetrazole macrocycle has also been structurally characterised and contains an unexpected 'host-guest' interaction through binding of a chloroform solvent molecule. The resulting deviation of the macrocycle from planarity results from a combination of the 'host-guest' interaction and strong intermolecular interactions between adjacent tetrazole and phenylene rings. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.07.063
• 作为产物：
  描述：

  1,9-二溴壬烷 、 1,3-二(2H-1,2,3,4-四唑-5-基)苯 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 24.5h， 以21.3%的产率得到1,3-bis[2-(9-bromononyl)tetrazol-5-yl]benzene
  参考文献：
  名称：

  First X-ray structural characterisation of host–guest interactions in tetra-tetrazole macrocycles

  摘要：

  The syntheses of tetra-tetrazole macrocycles, containing two 1,3-bis(tetrazole)benzene units linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. The crystal structures of two 1,3-bis(tetrazole)benzenes containing pendant bromoalkyl chains (n=3 or 5) are reported. A tetra-tetrazole macrocycle has also been structurally characterised and contains an unexpected 'host-guest' interaction through binding of a chloroform solvent molecule. The resulting deviation of the macrocycle from planarity results from a combination of the 'host-guest' interaction and strong intermolecular interactions between adjacent tetrazole and phenylene rings. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.07.063