12,13,28,29,40,41-Hexabutoxytridecacyclo[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 | 1286171-02-5

• 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-Hexabutoxytridecacyclo[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
• 英文别名: 12,13,28,29,40,41-hexabutoxytridecacyclo[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: 1286171-02-5
• 化学式: C₇₈H₇₂O₆
• 分子量: 1105.43
• InChiKey: CHIUIEPQOVBREO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.7
• 重原子数：
  84
• 可旋转键数：
  24
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.31
• 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：

  芘 在 ruthenium trichloride 、 bis-triphenylphosphine-palladium(II) chloride 、 sodium periodate 、 copper(l) iodide 、 四(三苯基膦)钯 、 sodium dithionite 、 四丁基溴化铵 、 溴 、 三乙胺 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 甲苯 、 苯 为溶剂， 反应 31.25h， 生成 12,13,28,29,40,41-Hexabutoxytridecacyclo[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
  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

文献信息

• 1,8-Pyrenylene−Ethynylene Macrocycles
  作者：Gandikota Venkataramana、Prateek Dongare、Louise N. Dawe、David W. Thompson、Yuming Zhao、Graham J. Bodwell

  DOI：10.1021/ol200485x

  日期：2011.5.6

  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.