2,3,20,21,38,39-Hexakis-decoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene | 1286170-97-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 2,3,20,21,38,39-Hexakis-decoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene
• 英文别名: 2,3,20,21,38,39-hexakis-decoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene
• CAS: 1286170-97-5
• 化学式: C₁₂₀H₁₄₄O₆
• 分子量: 1682.46
• InChiKey: GZRSDXAPBCXJOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  33.3
• 重原子数：
  126
• 可旋转键数：
  60
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.5
• 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：

  4,5-bis(decyloxy)-1,8-diethynylpyrene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 碘 、 二异丙胺 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以26%的产率得到2,3,20,21,38,39-Hexakis-decoxytridecacyclo[46.6.2.212,19.230,37.04,53.07,52.013,18.016,25.017,22.031,36.034,43.035,40.049,54]hexaconta-1,3,5,7,8,9,10,11,13(18),14,16,19,21,23,25,26,27,28,29,31(36),32,34,37,39,41,43,44,45,46,47,49(54),50,52,55,57,59-hexatriacontaene
  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.