12-phenyl-2,6-dioxa-9,15-dithia-12-aza-1,7(1,2),4(1,3)-tribenzenacyclohexadecaphane | 1131647-12-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 12-phenyl-2,6-dioxa-9,15-dithia-12-aza-1,7(1,2),4(1,3)-tribenzenacyclohexadecaphane
• CAS: 1131647-12-5
• 化学式: C₃₂H₃₃NO₂S₂
• 分子量: 527.752
• InChiKey: JBURWTNEPICWQO-UHFFFAOYSA-N

物化性质

• 熔点：
  111.2 °C
• 沸点：
  725.7±60.0 °C(predicted)
• 密度：
  1.140±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.83
• 重原子数：
  37.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  21.7
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  12-phenyl-2,6-dioxa-9,15-dithia-12-aza-1,7(1,2),4(1,3)-tribenzenacyclohexadecaphane 、 4-硝基苯胺 在 硫酸 、 溶剂黄146 、 sodium nitrite 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.08h， 以73%的产率得到[4-(3,25-Dioxa-11,17-dithia-14-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)phenyl]-(4-nitrophenyl)diazene
  参考文献：
  名称：

  Thiaoxaaza-Macrocyclic Chromoionophores as Mercury(II) Sensors: Synthesis and Color Modulation

  摘要：

  Azo-coupled macrocyclic chromoionophores incorporating benzene (L-1) and pyridine (L-2) subunits were synthesized, respectively. In a cation-induced color change experiment, both receptors showed Hg2+ selectivity. However, L-1 gave a larger cation-induced hypsochromic shift than L-2, suggesting that the presence of the pyridine unit in L-2 may inhibit the Hg center dot center dot center dot N-azo interaction. The observed Hg2+-selective color changes for L-1 and L-2 were found to be controlled by anion-coordination ability. NMR titration of the proposed receptor ligand with Hg(II) salt was accomplished.

  DOI：

  10.1021/ol900241p
• 作为产物：
  描述：

  2,2'-(phenylazanediyl)diethanethiol 、 1,3-bis[2-(chloromethylphenoxy)methyl]benzene 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以44%的产率得到12-phenyl-2,6-dioxa-9,15-dithia-12-aza-1,7(1,2),4(1,3)-tribenzenacyclohexadecaphane
  参考文献：
  名称：

  Thiaoxaaza-Macrocyclic Chromoionophores as Mercury(II) Sensors: Synthesis and Color Modulation

  摘要：

  Azo-coupled macrocyclic chromoionophores incorporating benzene (L-1) and pyridine (L-2) subunits were synthesized, respectively. In a cation-induced color change experiment, both receptors showed Hg2+ selectivity. However, L-1 gave a larger cation-induced hypsochromic shift than L-2, suggesting that the presence of the pyridine unit in L-2 may inhibit the Hg center dot center dot center dot N-azo interaction. The observed Hg2+-selective color changes for L-1 and L-2 were found to be controlled by anion-coordination ability. NMR titration of the proposed receptor ligand with Hg(II) salt was accomplished.

  DOI：

  10.1021/ol900241p