18-[(E)-2-(2-bromothiophen-3-yl)ethenyl]-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine | 1610626-98-6

• 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: 18-[(E)-2-(2-bromothiophen-3-yl)ethenyl]-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
• 英文别名: 20-[(E)-2-(2-bromothiophen-3-yl)ethenyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
• CAS: 1610626-98-6
• 化学式: C₂₂H₂₇BrO₆S
• 分子量: 499.423
• InChiKey: YKZHQIGBQOGMGX-HNQUOIGGSA-N

物化性质

• 熔点：
  129-131 °C
• 沸点：
  606.7±55.0 °C(predicted)
• 密度：
  1.299±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  83.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  18-[(E)-2-(2-bromothiophen-3-yl)ethenyl]-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine 、 2,5-双（三正丁基锡）噻吩 在 四(三苯基膦)钯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 以80%的产率得到18,18'-[(E,E')-2,2':5',2''-terthiophene-3,3''-diylbis(ethane-2,1-diyl)]bis(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine)
  参考文献：
  名称：

  Synthesis of chromophoric crown-containing styryl derivative of terthiophene and its complexation with octane-1,8-diaminium diperchlorate

  摘要：

  2,2': 5',2aEuro(3)-Terthiophene derivative containing benzo-18-crown-6 fragments linked through ethene spacers was synthesized, and its complexation with octane-1,8-diaminium diperchlorate in acetonitrile was studied by spectrophotometric titration, H-1 NMR, and mass spectrometry. The 1: 1 stoichiometry of the complex was confirmed by mass spectrometry, and its structure was proposed on the basis of the H-1 NMR data.

  DOI：

  10.1134/s1070428014040198
• 作为产物：
  描述：

  4'-甲酰苯并-18-冠-6-醚 、 diethyl (2-bromo-3-thienyl)phosphonate 在 sodium hydroxide 作用下， 以 水 、 苯 为溶剂， 反应 2.0h， 以57%的产率得到18-[(E)-2-(2-bromothiophen-3-yl)ethenyl]-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
  参考文献：
  名称：

  Synthesis of chromophoric crown-containing styryl derivative of terthiophene and its complexation with octane-1,8-diaminium diperchlorate

  摘要：

  2,2': 5',2aEuro(3)-Terthiophene derivative containing benzo-18-crown-6 fragments linked through ethene spacers was synthesized, and its complexation with octane-1,8-diaminium diperchlorate in acetonitrile was studied by spectrophotometric titration, H-1 NMR, and mass spectrometry. The 1: 1 stoichiometry of the complex was confirmed by mass spectrometry, and its structure was proposed on the basis of the H-1 NMR data.

  DOI：

  10.1134/s1070428014040198