29,30,32-trimethoxy-9-(2,4,6-trinitroanilino)-19,27-dimethyl-23-thia-2,6,12,16-tetraazahexacyclo<23.3.1.1^2,6.1^7,11.1^12,16.1^17,21>tritriaconta-1(29),7,9,11(32),17,19,21(30),25,27-nonaene-31,33-dione | 140361-95-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 29,30,32-trimethoxy-9-(2,4,6-trinitroanilino)-19,27-dimethyl-23-thia-2,6,12,16-tetraazahexacyclo<23.3.1.1^2,6.1^7,11.1^12,16.1^17,21>tritriaconta-1(29),7,9,11(32),17,19,21(30),25,27-nonaene-31,33-dione
• 英文别名: 29,30,32-Trimethoxy-19,27-dimethyl-9-(2,4,6-trinitroanilino)-23-thia-2,6,12,16-tetrazahexacyclo[23.3.1.12,6.17,11.112,16.117,21]tritriaconta-1(28),7,9,11(32),17,19,21(30),25(29),26-nonaene-31,33-dione
• CAS: 140361-95-1
• 化学式: C₃₉H₄₀N₈O₁₁S
• 分子量: 828.86
• InChiKey: ZEAIDYXTGYDJGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  59
• 可旋转键数：
  5
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  250
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  29,30,32-trimethoxy-9-(2,4,6-trinitroanilino)-19,27-dimethyl-23-thia-2,6,12,16-tetraazahexacyclo<23.3.1.1^2,6.1^7,11.1^12,16.1^17,21>tritriaconta-1(29),7,9,11(32),17,19,21(30),25,27-nonaene-31,33-dione 在 lithium bromide 作用下， 以 甲醇 为溶剂， 生成 lithium;29,30,32-trimethoxy-19,27-dimethyl-9-(2,4,6-trinitroanilino)-23-thia-2,6,12,16-tetrazahexacyclo[23.3.1.12,6.17,11.112,16.117,21]tritriaconta-1(28),7,9,11(32),17,19,21(30),25(29),26-nonaene-31,33-dione;bromide
  参考文献：
  名称：

  Chromogenic bis(urea) spherands: synthesis and complexation of lithium and sodium ions

  摘要：

  Syntheses of two novel 18-membered bis(urea) spherands bearing 2,4,6-trinitroanilino and 4-(diethyl-amino)phenylazo chromophores are described. The UV-vis spectral changes in the presence and absence of Na+ and Li+ ions are reported at pH optima. Chromogenic spherand 2 exhibits selectivity for Na+ over Li+ in chloroform-water extractions. In contrast, Li+ ions are bound better than Na+ by both spherands in homogeneous aqueous media. The pK(a) values are determined for spherand 2 with Na+ and Li+ in 10% aqueous diethylene glycol monoethyl ether (DEGMEE). The extraction constants (K(ex)) for K+, Na+, and Li+ are determined for 2 in chloroform saturated with water, and the extraction selectivity order is Na+ > Li+ > K+.

  DOI：

  10.1021/jo00036a009
• 作为产物：
  描述：

  sodium;29,30,32-trimethoxy-19,27-dimethyl-9-(2,4,6-trinitroanilino)-23-thia-2,6,12,16-tetrazahexacyclo[23.3.1.12,6.17,11.112,16.117,21]tritriaconta-1(28),7,9,11(32),17,19,21(30),25(29),26-nonaene-31,33-dione;bromide 在 水 作用下， 以 二氯甲烷 为溶剂， 生成 29,30,32-trimethoxy-9-(2,4,6-trinitroanilino)-19,27-dimethyl-23-thia-2,6,12,16-tetraazahexacyclo<23.3.1.1^2,6.1^7,11.1^12,16.1^17,21>tritriaconta-1(29),7,9,11(32),17,19,21(30),25,27-nonaene-31,33-dione
  参考文献：
  名称：

  Chromogenic bis(urea) spherands: synthesis and complexation of lithium and sodium ions

  摘要：

  Syntheses of two novel 18-membered bis(urea) spherands bearing 2,4,6-trinitroanilino and 4-(diethyl-amino)phenylazo chromophores are described. The UV-vis spectral changes in the presence and absence of Na+ and Li+ ions are reported at pH optima. Chromogenic spherand 2 exhibits selectivity for Na+ over Li+ in chloroform-water extractions. In contrast, Li+ ions are bound better than Na+ by both spherands in homogeneous aqueous media. The pK(a) values are determined for spherand 2 with Na+ and Li+ in 10% aqueous diethylene glycol monoethyl ether (DEGMEE). The extraction constants (K(ex)) for K+, Na+, and Li+ are determined for 2 in chloroform saturated with water, and the extraction selectivity order is Na+ > Li+ > K+.

  DOI：

  10.1021/jo00036a009