2,7-bis(3-methylbut-2-enylthio)biphenylene | 1245526-49-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,7-bis(3-methylbut-2-enylthio)biphenylene
• CAS: 1245526-49-1
• 化学式: C₂₂H₂₄S₂
• 分子量: 352.565
• InChiKey: KAASSUMJSRKCMY-UHFFFAOYSA-N

物化性质

• 沸点：
  583.0±40.0 °C(predicted)
• 密度：
  1.14±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.45
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2,7-bis(3-methylbut-2-enylthio)biphenylene 在 polyphosphoric acid 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以76%的产率得到8,8,15,15-Tetramethyl-5,18-dithiapentacyclo[10.8.0.02,11.04,9.014,19]icosa-1,3,9,11,13,19-hexaene
  参考文献：
  名称：

  The Electrical Properties of Biphenylenes

  摘要：

  The effect of the partial antiaromaticity of biphenylene on its substitution chemistry, its oxidation potential, and its single-molecule conductance is explored. Biphenylene and fluorene molecules with linkers of two amino groups or two cyclic thioether groups were synthesized and their conduction properties were investigated using scanning tunneling microscopy (STM) break-junction techniques and OFT calculations. Despite the partial antiaromaticity of biphenylene, which causes the biphenylenes to be much more easily oxidizable, no significant increase in molecular conductance was found.

  DOI：

  10.1021/ol1017036
• 作为产物：
  描述：

  在 (1S,2S)-(+)-N,N'-二甲基环己烷-1,2-二胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 75.0h， 以31 mg的产率得到2,7-bis(3-methylbut-2-enylthio)biphenylene
  参考文献：
  名称：

  The Electrical Properties of Biphenylenes

  摘要：

  The effect of the partial antiaromaticity of biphenylene on its substitution chemistry, its oxidation potential, and its single-molecule conductance is explored. Biphenylene and fluorene molecules with linkers of two amino groups or two cyclic thioether groups were synthesized and their conduction properties were investigated using scanning tunneling microscopy (STM) break-junction techniques and OFT calculations. Despite the partial antiaromaticity of biphenylene, which causes the biphenylenes to be much more easily oxidizable, no significant increase in molecular conductance was found.

  DOI：

  10.1021/ol1017036