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) | 1610626-99-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 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)
• CAS: 1610626-99-7
• 化学式: C₄₈H₅₆O₁₂S₃
• 分子量: 921.163
• InChiKey: DJPDLJNRFFJSCS-IJIVKGSJSA-N

物化性质

• 熔点：
  92 °C
• 沸点：
  977.1±65.0 °C(predicted)
• 密度：
  1.201±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.22
• 重原子数：
  63.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  110.76
• 氢给体数：
  0.0
• 氢受体数：
  15.0

反应信息

• 作为产物：
  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