6,23,40-Trioctoxy-58,65,72-triazatridecacyclo[43.6.6.611,18.628,35.14,8.121,25.138,42.012,17.029,34.046,51.052,57.059,64.066,71]doheptaconta-1(51),4,6,8(72),11(71),12,14,16,18(66),21,23,25(65),28,30,32,34,38(58),39,41,45,47,49,52,54,56,59,61,63,67,69-triacontaen-2,9,19,26,36,43-hexayne | 1227181-51-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 6,23,40-Trioctoxy-58,65,72-triazatridecacyclo[43.6.6.611,18.628,35.14,8.121,25.138,42.012,17.029,34.046,51.052,57.059,64.066,71]doheptaconta-1(51),4,6,8(72),11(71),12,14,16,18(66),21,23,25(65),28,30,32,34,38(58),39,41,45,47,49,52,54,56,59,61,63,67,69-triacontaen-2,9,19,26,36,43-hexayne
• CAS: 1227181-51-2
• 化学式: C₉₃H₈₁N₃O₃
• 分子量: 1288.68
• InChiKey: CNNMMQRLAFFQLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.8
• 重原子数：
  99
• 可旋转键数：
  24
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 盐酸 、 tin(II) chloride dihdyrate 作用下， 以 二氯甲烷 为溶剂， 反应 60.0h， 以89%的产率得到6,23,40-Trioctoxy-58,65,72-triazatridecacyclo[43.6.6.611,18.628,35.14,8.121,25.138,42.012,17.029,34.046,51.052,57.059,64.066,71]doheptaconta-1(51),4,6,8(72),11(71),12,14,16,18(66),21,23,25(65),28,30,32,34,38(58),39,41,45,47,49,52,54,56,59,61,63,67,69-triacontaen-2,9,19,26,36,43-hexayne
  参考文献：
  名称：

  Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization

  摘要：

  The Sonogashira-Hagihara coupling reactions of 2,6-diiodopyridine and cis-3,6-diethynyl-3,6-dimethoxycy-clohexa-1,4-diene or cis-9,10-diethynyl-9,10-dimethoxy-9, 10-dihydroanthracene gave macrocyclic compounds having alternating 2,6-diethynylpyridine and 3,6-dimethoxycyclohexa-1,4-diene segments. Transformation of the C(3)-symmetric 2,6-diethynylpyridine-based cyclo-trimer was efficiently achieved using tin-mediated reductive aromatization under mild conditions.

  DOI：

  10.1021/jo1006202