49,58-dioxa-5,21,29,45-tetrathiaundecacyclo[23.23.10.27,10.216,19.231,34.240,43.13,47.111,15.123,27.135,39.051,56]heptaconta-1(48),2,7(70),8,10(69),11(68),12,14,16(67),17,19(66),23,25,27(65),31,33,35,37,39(62),40,42,47(59),51,53,55,60,63-heptacosaene-62,68-dicarboxylic acid | 155186-15-5

• 分子结构分类: 有机化合物
• 英文名称: 49,58-dioxa-5,21,29,45-tetrathiaundecacyclo[23.23.10.27,10.216,19.231,34.240,43.13,47.111,15.123,27.135,39.051,56]heptaconta-1(48),2,7(70),8,10(69),11(68),12,14,16(67),17,19(66),23,25,27(65),31,33,35,37,39(62),40,42,47(59),51,53,55,60,63-heptacosaene-62,68-dicarboxylic acid
• CAS: 155186-15-5
• 化学式: C₆₆H₅₄O₆S₄
• 分子量: 1071.42
• InChiKey: JWKQZSFTJUFVGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.27
• 重原子数：
  76.0
• 可旋转键数：
  2.0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  93.06
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  49,58-dioxa-5,21,29,45-tetrathiaundecacyclo[23.23.10.27,10.216,19.231,34.240,43.13,47.111,15.123,27.135,39.051,56]heptaconta-1(48),2,7(70),8,10(69),11(68),12,14,16(67),17,19(66),23,25,27(65),31,33,35,37,39(62),40,42,47(59),51,53,55,60,63-heptacosaene-62,68-dicarboxylic acid 在 吡啶 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of functionalised cyclophanes with cage structure; via an unusual termolecular collision

  摘要：

  Coupling of the tetrathiol 11 with two equivalents of the dibromide 6,7 and 8 under high dilution technique in the presence of KOH in benzene - ethanol afforded the cyclophanes 1a, 1c & 1b respectively. Similarly cyclophane 1d was obtained from the tetrathiol 11 and tetrabromide 9.

  DOI：

  10.1016/s0040-4039(00)61420-x
• 作为产物：
  描述：

  1,2-二(溴甲基)苯 在 吡啶 、 氢氧化钾 、 lithium aluminium tetrahydride 、 氯化亚砜 、 potassium carbonate 、 乙二胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 102.0h， 生成 49,58-dioxa-5,21,29,45-tetrathiaundecacyclo[23.23.10.27,10.216,19.231,34.240,43.13,47.111,15.123,27.135,39.051,56]heptaconta-1(48),2,7(70),8,10(69),11(68),12,14,16(67),17,19(66),23,25,27(65),31,33,35,37,39(62),40,42,47(59),51,53,55,60,63-heptacosaene-62,68-dicarboxylic acid
  参考文献：
  名称：

  Synthesis of Cyclophanes with Intra-Annular Functionality and Cage Structure

  摘要：

  Cyclophanes of the type 1 and 2, with large cavity sizes, have been synthesized from the corresponding dichloride 8 or 8a and o-xylene-alpha,alpha'-dithiol (9), p-xylene-alpha,alpha'-dithiol (10), or m-terphenyldithiol (11). Similarly, cyclophanes of the type 3 with intra-annular functionality have been obtained by the coupling of the corresponding dithiol 15 or 19 and m-terphenyl dibromide 5, 5a, 5b, or 5c. With the aim of introducing multifunctionality, cyclophanes of the type 21 and 23 were prepared from 3,5-bis(mercaptomethyl)anisole or 3,5-bis(mercaptomethyl)phenol and the corresponding substituted m-terphenyl dibromide Bb or 5c. Cyclophanes 24, 24a, 24b, and 32, with a new type of cage structure, have been obtained by the coupling of the corresponding tetrathiol as with 2 equiv of the dibromides 5c, 5a, and 5b or 1 equiv of the tetrabromide 31, respectively. Further, the sodium salts of the cyclophanes 3c, 21, and 24b were completely characterized by H-1 NMR spectroscopy. XRD analysis of the cyclophane 21 revealed the presence of an ethanol molecule inside the cavity, indicating the facile formation of a host-guest complex.

  DOI：

  10.1021/jo950957y