trans-6,13-bis(n-octylthio)-6,13-dihydropentacene | 894773-45-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 并四苯
• 英文名称: trans-6,13-bis(n-octylthio)-6,13-dihydropentacene
• CAS: 894773-45-6
• 化学式: C₃₈H₄₈S₂
• 分子量: 568.931
• InChiKey: WOOPKYHIRVACRT-GTXVXJEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.67
• 重原子数：
  40.0
• 可旋转键数：
  16.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 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：

  trans-6,13-bis(n-octylthio)-6,13-dihydropentacene 在 四氯苯醌 、 potassium carbonate 作用下， 以 苯 为溶剂， 反应 48.0h， 以68%的产率得到6,13-bis(n-octylthio)pentacene
  参考文献：
  名称：

  Synthesis and Cofacial π-Stacked Packing Arrangement of 6,13-Bis(alkylthio)pentacene

  摘要：

  [graphics]6,13-Bis(alkylthio)pentacenes directed toward organic field-effect transistors (OFETs) were synthesized by the ZnI2-mediated reaction of trans-6,13- dihydroxy-6,13-dihydropentacene with alkylthiols, followed by the dehydrogenative aromatization of the resulting trans-6,13-bis(alkylthio)6,13- dihydropentacenes with p-chloranil. The X-ray crystallographic analysis of 6,13-bis(methylthio)pentacene reveals that this compound is arranged as a result of cofacial pi-stacking with S-S and S-pi interactions.

  DOI：

  10.1021/ol060679x
• 作为产物：
  描述：

  trans-6,13-dihydroxy-6,13-dihydropentacene 在 sodium hydride 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 trans-6,13-bis(n-octylthio)-6,13-dihydropentacene
  参考文献：
  名称：

  Synthesis and Cofacial π-Stacked Packing Arrangement of 6,13-Bis(alkylthio)pentacene

  摘要：

  [graphics]6,13-Bis(alkylthio)pentacenes directed toward organic field-effect transistors (OFETs) were synthesized by the ZnI2-mediated reaction of trans-6,13- dihydroxy-6,13-dihydropentacene with alkylthiols, followed by the dehydrogenative aromatization of the resulting trans-6,13-bis(alkylthio)6,13- dihydropentacenes with p-chloranil. The X-ray crystallographic analysis of 6,13-bis(methylthio)pentacene reveals that this compound is arranged as a result of cofacial pi-stacking with S-S and S-pi interactions.

  DOI：

  10.1021/ol060679x