12,13,28,29,40,41-Hexakis-decoxytridecacyclo[40.6.2.24,11.220,27.05,10.08,17.09,14.021,26.024,33.025,30.036,45.039,44.043,48]tetrapentaconta-1(48),4,6,8(17),9(14),10,12,15,20,22,24(33),25(30),26,28,31,36(45),37,39(44),40,42,46,49,51,53-tetracosaen-2,18,34-triyne | 1286171-03-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 12,13,28,29,40,41-Hexakis-decoxytridecacyclo[40.6.2.24,11.220,27.05,10.08,17.09,14.021,26.024,33.025,30.036,45.039,44.043,48]tetrapentaconta-1(48),4,6,8(17),9(14),10,12,15,20,22,24(33),25(30),26,28,31,36(45),37,39(44),40,42,46,49,51,53-tetracosaen-2,18,34-triyne
• CAS: 1286171-03-6
• 化学式: C₁₁₄H₁₄₄O₆
• 分子量: 1610.39
• InChiKey: XBPFGQXSHPRTGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  42.2
• 重原子数：
  120
• 可旋转键数：
  60
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  55.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 copper(l) iodide 、 四(三苯基膦)钯 、 四丁基溴化铵 、 sodium hydroxide 作用下， 以 水 、 苯 为溶剂， 反应 16.0h， 以25%的产率得到12,13,28,29,44,45,56,57-Octakis-decoxyheptadecacyclo[56.6.2.24,11.220,27.236,43.05,10.08,17.09,14.021,26.024,33.025,30.037,42.040,49.041,46.052,61.055,60.059,64]doheptaconta-1(64),4,6,8(17),9(14),10,12,15,20,22,24(33),25(30),26,28,31,36,38,40(49),41(46),42,44,47,52(61),53,55(60),56,58,62,65,67,69,71-dotriacontaen-2,18,34,50-tetrayne
  参考文献：
  名称：

  1,8-Pyrenylene−Ethynylene Macrocycles

  摘要：

  A concise, highly regioselective synthesis of 1,8-dibromo-4,5-dialkoxypyrenes has been developed and exploited in the synthesis of some 1,8-pyrenylene- ethynylene macrocycles. The H-1 NMR data and NICS calculations indicate that there is little or no macrocyclic ring current. Concentration-dependent UV-visible studies indicate no aggregation at low concentration, but 8b forms dimers with voids suitable for intercalation of small molecules in the solid state.

  DOI：

  10.1021/ol200485x