2a,5a,8,8a,11,11a,14,14a,17,20,22a,25a,26,28a,29,31a,32,34a,35,38,40a,43a,46,46a,49,49a,52,52a,55,58,64,67,70,73,76,84,87,90,93,96-Tetracontaoxa-4,18a,42,56a,57a,61a,65a,80-octazaheptadecacyclo[119.31.2.27,39.245,77.283,115.13,119.15,41.121,25.143,79.159,63.181,117.197,101.1135,139.02,120.06,40.044,78.082,116]octahexacontahecta-a(1a),1,3,5,7(67a),15a(16a),17a(18a),19a(56a),20a(21a),21,23,25(68a),35a(36a),37a(38a),39(66a),39a(55a),40,42,44,53a(54a),57a(81),58a(59a),59,60a(97),61,61a(79),62a(63a),63(64a),77,82,98-hentriacontaene | 1480891-04-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 2a,5a,8,8a,11,11a,14,14a,17,20,22a,25a,26,28a,29,31a,32,34a,35,38,40a,43a,46,46a,49,49a,52,52a,55,58,64,67,70,73,76,84,87,90,93,96-Tetracontaoxa-4,18a,42,56a,57a,61a,65a,80-octazaheptadecacyclo[119.31.2.27,39.245,77.283,115.13,119.15,41.121,25.143,79.159,63.181,117.197,101.1135,139.02,120.06,40.044,78.082,116]octahexacontahecta-a(1a),1,3,5,7(67a),15a(16a),17a(18a),19a(56a),20a(21a),21,23,25(68a),35a(36a),37a(38a),39(66a),39a(55a),40,42,44,53a(54a),57a(81),58a(59a),59,60a(97),61,61a(79),62a(63a),63(64a),77,82,98-hentriacontaene
• 英文别名: 2a,5a,8,8a,11,11a,14,14a,17,20,22a,25a,26,28a,29,31a,32,34a,35,38,40a,43a,46,46a,49,49a,52,52a,55,58,64,67,70,73,76,84,87,90,93,96-tetracontaoxa-4,18a,42,56a,57a,61a,65a,80-octazaheptadecacyclo[119.31.2.27,39.245,77.283,115.13,119.15,41.121,25.143,79.159,63.181,117.197,101.1135,139.02,120.06,40.044,78.082,116]octahexacontahecta-a(1a),1,3,5,7(67a),15a(16a),17a(18a),19a(56a),20a(21a),21,23,25(68a),35a(36a),37a(38a),39(66a),39a(55a),40,42,44,53a(54a),57a(81),58a(59a),59,60a(97),61,61a(79),62a(63a),63(64a),77,82,98-hentriacontaene
• CAS: 1480891-04-0
• 化学式: C₁₂₀H₁₅₄N₈O₄₀
• 分子量: 2348.57
• InChiKey: XIKILGGZOKZJAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  168
• 可旋转键数：
  0
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  478
• 氢给体数：
  2
• 氢受体数：
  46

反应信息

• 作为产物：
  描述：

  2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.2.2.1^15,19]octatriconta-1(3,6),15,17,19(38),33(37),34-hexaene-34,35-dicarbonitrile 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 戊醇 为溶剂， 反应 8.0h， 以15%的产率得到2a,5a,8,8a,11,11a,14,14a,17,20,22a,25a,26,28a,29,31a,32,34a,35,38,40a,43a,46,46a,49,49a,52,52a,55,58,64,67,70,73,76,84,87,90,93,96-Tetracontaoxa-4,18a,42,56a,57a,61a,65a,80-octazaheptadecacyclo[119.31.2.27,39.245,77.283,115.13,119.15,41.121,25.143,79.159,63.181,117.197,101.1135,139.02,120.06,40.044,78.082,116]octahexacontahecta-a(1a),1,3,5,7(67a),15a(16a),17a(18a),19a(56a),20a(21a),21,23,25(68a),35a(36a),37a(38a),39(66a),39a(55a),40,42,44,53a(54a),57a(81),58a(59a),59,60a(97),61,61a(79),62a(63a),63(64a),77,82,98-hentriacontaene
  参考文献：
  名称：

  The first synthesis and characterization of new metal-free and metallophthalocyanine containing 33-membered crown ether moieties

  摘要：

  通过对 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo [31.2.2.115,19]辛三碳-1(36),15,17,19(38),33(37),34-己烯-34,35-二腈 (5)，它是由 3,6-双[2-(2-{2-[2-(甲苯-4-磺酰基)-乙氧基]-乙氧基}-乙氧基)-乙氧基]-邻苯二腈 (3) 和 1,3-二羟基苯 (4) 反应制备的。利用元素分析、1 H、13 C NMR、IR、UV-vis 和 MS 光谱数据对这些新型化合物进行了表征。

  DOI：

  10.1142/s1088424613500594

文献信息

• The first synthesis and characterization of new metal-free and metallophthalocyanine containing 33-membered crown ether moieties
  作者：Fatma Akkuş、Nilgün Kabay、Yaşar Gök

  DOI：10.1142/s1088424613500594

  日期：2013.6

  The synthesis and characterization of novel metal-free and metallophthalocyanines, fused symmetrically in non-peripheral positions with four octaoxamacrocycle has been synthesized by cyclotetramerization of the 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo [31.2.2.1^15,19]octatriconta-1(36),15,17,19(38),33(37),34-hexaene-34,35-dicarbonitrile (5) which was prepared by the reaction of 3,6-bis[2-(2-2-[2-(toluene-4-sulphonyl)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-phthalonitrile (3) and 1,3-dihydroxybenzene (4). The novel compounds were characterized by using elemental analysis, ¹ H , ¹³ C NMR, IR, UV-vis and MS spectral data.

  通过对 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo [31.2.2.115,19]辛三碳-1(36),15,17,19(38),33(37),34-己烯-34,35-二腈 (5)，它是由 3,6-双[2-(2-2-[2-(甲苯-4-磺酰基)-乙氧基]-乙氧基}-乙氧基)-乙氧基]-邻苯二腈 (3) 和 1,3-二羟基苯 (4) 反应制备的。利用元素分析、1 H、13 C NMR、IR、UV-vis 和 MS 光谱数据对这些新型化合物进行了表征。