a,4,9a,14,17a,21,25a,28,38,45,52,62,69,76,86,93-Hexadecathia-1,4a,5a,9,13a,17,21a,25,33,41,49,57,65,73,81,89-hexadecazaheptadecacyclo[87.7.7.717,25.741,49.765,73.18,82.110,32.134,56.158,80.05,85.07,83.011,31.013,29.035,55.037,53.059,79.061,77]octacosahecta-4a(82),5(85),5a(80),6,8,10,12,13a(56),29,31,33,35,37(53),54,57,59,61(77),78,83-nonadecaene | 1346257-74-6

• 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: a,4,9a,14,17a,21,25a,28,38,45,52,62,69,76,86,93-Hexadecathia-1,4a,5a,9,13a,17,21a,25,33,41,49,57,65,73,81,89-hexadecazaheptadecacyclo[87.7.7.717,25.741,49.765,73.18,82.110,32.134,56.158,80.05,85.07,83.011,31.013,29.035,55.037,53.059,79.061,77]octacosahecta-4a(82),5(85),5a(80),6,8,10,12,13a(56),29,31,33,35,37(53),54,57,59,61(77),78,83-nonadecaene
• 英文别名: a,4,9a,14,17a,21,25a,28,38,45,52,62,69,76,86,93-hexadecathia-1,4a,5a,9,13a,17,21a,25,33,41,49,57,65,73,81,89-hexadecazaheptadecacyclo[87.7.7.717,25.741,49.765,73.18,82.110,32.134,56.158,80.05,85.07,83.011,31.013,29.035,55.037,53.059,79.061,77]octacosahecta-4a(82),5(85),5a(80),6,8,10,12,13a(56),29,31,33,35,37(53),54,57,59,61(77),78,83-nonadecaene
• CAS: 1346257-74-6
• 化学式: C₉₆H₁₃₈N₁₆S₁₆
• 分子量: 2029.31
• InChiKey: TXEWVRLEAJEWRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.8
• 重原子数：
  128
• 可旋转键数：
  0
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  540
• 氢给体数：
  2
• 氢受体数：
  30

反应信息

• 作为反应物：
  描述：

  a,4,9a,14,17a,21,25a,28,38,45,52,62,69,76,86,93-Hexadecathia-1,4a,5a,9,13a,17,21a,25,33,41,49,57,65,73,81,89-hexadecazaheptadecacyclo[87.7.7.717,25.741,49.765,73.18,82.110,32.134,56.158,80.05,85.07,83.011,31.013,29.035,55.037,53.059,79.061,77]octacosahecta-4a(82),5(85),5a(80),6,8,10,12,13a(56),29,31,33,35,37(53),54,57,59,61(77),78,83-nonadecaene 在 喹啉 、 cobalt(II) chloride 作用下， 以32%的产率得到
  参考文献：
  名称：

  Synthesis and characterization of new metal-free and metallophthalocyanines containing macrobicyclic moieties

  摘要：

  The synthesis and characterization of novel metal-free and cobalt phthalocyanine, peripherally symmetrically derived from 2,3,6,7,10,11,13,14-octahydro-5H,9H-4,12-(propanothiopropano)-1,8,15,23,4,12-benzote-trathiodiazacycloheptadecane-17,18-dicarbonitrile (4) which was prepared by the reaction of 1,9-diaza-5,13-dithiocyclohexadecane (3) and 1,2-bis(2-iodoethylmercapto)-4,5-dicyanobenzene (2) was carried Out. The novel compounds were characterized by using elemental analysis, H-1, C-13 NMR, IR, UV-vis and MS techniques. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2011.08.028
• 作为产物：
  描述：

  2,3,6,7,10,11,13,14-octahydro-5H,9H-4,12-(propanothiopropano)-1,8,15,23,4,12-benzote-trathiodiazacycloheptadecane-17,18-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， 以43%的产率得到a,4,9a,14,17a,21,25a,28,38,45,52,62,69,76,86,93-Hexadecathia-1,4a,5a,9,13a,17,21a,25,33,41,49,57,65,73,81,89-hexadecazaheptadecacyclo[87.7.7.717,25.741,49.765,73.18,82.110,32.134,56.158,80.05,85.07,83.011,31.013,29.035,55.037,53.059,79.061,77]octacosahecta-4a(82),5(85),5a(80),6,8,10,12,13a(56),29,31,33,35,37(53),54,57,59,61(77),78,83-nonadecaene
  参考文献：
  名称：

  Synthesis and characterization of new metal-free and metallophthalocyanines containing macrobicyclic moieties

  摘要：

  The synthesis and characterization of novel metal-free and cobalt phthalocyanine, peripherally symmetrically derived from 2,3,6,7,10,11,13,14-octahydro-5H,9H-4,12-(propanothiopropano)-1,8,15,23,4,12-benzote-trathiodiazacycloheptadecane-17,18-dicarbonitrile (4) which was prepared by the reaction of 1,9-diaza-5,13-dithiocyclohexadecane (3) and 1,2-bis(2-iodoethylmercapto)-4,5-dicyanobenzene (2) was carried Out. The novel compounds were characterized by using elemental analysis, H-1, C-13 NMR, IR, UV-vis and MS techniques. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2011.08.028