Tridecacyclo[42.4.3.312,17.328,33.25,8.221,24.237,40.01,44.02,43.011,18.012,17.027,34.028,33]trihexaconta-2(43),5,7,11(18),13,15,21,23,27(34),29,31,37(53),38,40(52),45,47,57,62-octadecaen-3,9,19,25,35,41-hexayne | 862135-29-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: Tridecacyclo[42.4.3.312,17.328,33.25,8.221,24.237,40.01,44.02,43.011,18.012,17.027,34.028,33]trihexaconta-2(43),5,7,11(18),13,15,21,23,27(34),29,31,37(53),38,40(52),45,47,57,62-octadecaen-3,9,19,25,35,41-hexayne
• CAS: 862135-29-3
• 化学式: C₆₃H₄₂
• 分子量: 799.026
• InChiKey: RJBNBUBDLPBNTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.9
• 重原子数：
  63
• 可旋转键数：
  0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  Tridecacyclo[42.4.3.312,17.328,33.25,8.221,24.237,40.01,44.02,43.011,18.012,17.027,34.028,33]trihexaconta-2(43),5,7,11(18),13,15,21,23,27(34),29,31,37(53),38,40(52),45,47,57,62-octadecaen-3,9,19,25,35,41-hexayne 、 呋喃 反应 50.0h， 生成 52-oxadodecacyclo[40.4.3.312,17.25,8.221,24.235,38.128,31.01,42.02,41.011,18.012,17.027,32]nonapentaconta-2(41),5,7,11(18),13,15,21,23,27(32),29,35(51),36,38(50),43,45,53,58-heptadecaen-3,9,19,25,33,39-hexayne 、 57-oxadodecacyclo[40.4.3.326,31.25,8.219,22.235,38.110,13.01,42.02,41.09,14.025,32.026,31]nonapentaconta-2(41),5,7,9(14),11,19,21,25(32),27,29,35(51),36,38(50),43,45,55,58-heptadecaen-3,15,17,23,33,39-hexayne
  参考文献：
  名称：

  Gas-Phase Generation of Highly Reactive Hexatriyne-Bridged [6_n]Paracyclophynes

  摘要：

  [6(n)]Paracyclophenediynes 2a-d (n = 3-6) having [4.3.2]-propellatriene units were prepared as precursors of the corresponding [6n]paracyclophynes. Laser irradiation of 2a-d produced the negative ions of [6n]paracyclophynes 1a-d (n = 3-6) by extrusion of the indan fragments, which were detected by time-of-flight mass spectrometry.

  DOI：

  10.1021/jo050833d
• 作为产物：
  描述：

  在 copper(l) iodide 、 四(三苯基膦)钯 三乙胺 作用下， 反应 2.0h， 以161 mg的产率得到Tridecacyclo[42.4.3.312,17.328,33.25,8.221,24.237,40.01,44.02,43.011,18.012,17.027,34.028,33]trihexaconta-2(43),5,7,11(18),13,15,21,23,27(34),29,31,37(53),38,40(52),45,47,57,62-octadecaen-3,9,19,25,35,41-hexayne
  参考文献：
  名称：

  Gas-Phase Generation of Highly Reactive Hexatriyne-Bridged [6_n]Paracyclophynes

  摘要：

  [6(n)]Paracyclophenediynes 2a-d (n = 3-6) having [4.3.2]-propellatriene units were prepared as precursors of the corresponding [6n]paracyclophynes. Laser irradiation of 2a-d produced the negative ions of [6n]paracyclophynes 1a-d (n = 3-6) by extrusion of the indan fragments, which were detected by time-of-flight mass spectrometry.

  DOI：

  10.1021/jo050833d