| 1498410-84-6

• 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
• CAS: 1498410-84-6
• 化学式: C₁₀₈H₁₆₂S₉
• 分子量: 1749.07
• InChiKey: ACSUBMBRYXXZFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  42.48
• 重原子数：
  117.0
• 可旋转键数：
  72.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 iron(III) chloride 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 反应 0.17h， 以43%的产率得到6,11,21,26,36,41-Hexadodecyl-5,10,15,20,25,30,35,40,45-nonathiatridecacyclo[30.13.0.02,16.03,14.04,8.09,13.017,31.018,29.019,23.024,28.033,44.034,38.039,43]pentatetraconta-1,3,6,8,11,13,16,18,21,23,26,28,31,33,36,38,41,43-octadecaene
  参考文献：
  名称：

  Propeller-Shaped Fused Oligothiophenes: A Remarkable Effect of the Topology of Sulfur Atoms on Columnar Stacking

  摘要：

  Propeller-shaped regioisomers of fused oligothiophenes F9T(endo), F9T(anti), and F9T(exo) were successfully synthesized. DFT calculations indicated that their core parts are distorted from planarity due to intramolecular steric repulsions involving large sulfur atoms. In contrast with soft crystalline F9T(anti), and F9T(exo), F9T(endo) self-assembles into a hexagonal columnar liquid crystal (Col(h) LC), displaying a clear X-ray diffraction (XRD) due to its stacked pi-conjugated core. In each LC column, well-organized intermolecular S-S contacts are developed triple-helically along the columnar axis with a helical pitch of 4.04 nm. Among LC semiconductors reported to date, Col(h) LC F9T(endo), displays a top-class charge-carrier mobility (0.18 cm(2) V-1 s(-1)) with a distinct ambipolar character featuring well-balanced hole and electron mobilities. A thin film, prepared by mixing F9T(endo) with soluble fullerene PCBM, shows a photovoltaic response, when the fullerene content is large enough to compensate a small absorptivity of F9T(endo) for visible light.

  DOI：

  10.1021/ja4092769
• 作为产物：
  描述：

  、 C₁₆H₂₉BO₂S 在 四(三苯基膦)钯 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 12.0h， 以75%的产率得到
  参考文献：
  名称：

  Propeller-Shaped Fused Oligothiophenes: A Remarkable Effect of the Topology of Sulfur Atoms on Columnar Stacking

  摘要：

  Propeller-shaped regioisomers of fused oligothiophenes F9T(endo), F9T(anti), and F9T(exo) were successfully synthesized. DFT calculations indicated that their core parts are distorted from planarity due to intramolecular steric repulsions involving large sulfur atoms. In contrast with soft crystalline F9T(anti), and F9T(exo), F9T(endo) self-assembles into a hexagonal columnar liquid crystal (Col(h) LC), displaying a clear X-ray diffraction (XRD) due to its stacked pi-conjugated core. In each LC column, well-organized intermolecular S-S contacts are developed triple-helically along the columnar axis with a helical pitch of 4.04 nm. Among LC semiconductors reported to date, Col(h) LC F9T(endo), displays a top-class charge-carrier mobility (0.18 cm(2) V-1 s(-1)) with a distinct ambipolar character featuring well-balanced hole and electron mobilities. A thin film, prepared by mixing F9T(endo) with soluble fullerene PCBM, shows a photovoltaic response, when the fullerene content is large enough to compensate a small absorptivity of F9T(endo) for visible light.

  DOI：

  10.1021/ja4092769