8,25,42-Tris[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-7,9,24,26,41,43-hexathia-3,13,20,30,37,47-hexazahexadecacyclo[47.6.2.02,14.04,12.06,10.015,54.018,53.019,31.021,29.023,27.032,52.035,51.036,48.038,46.040,44.050,55]heptapentaconta-1(55),2,4,6(10),11,13,15(54),16,18(53),19,21,23(27),28,30,32(52),33,35(51),36,38,40(44),45,47,49,56-tetracosaene | 1169775-79-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 8,25,42-Tris[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-7,9,24,26,41,43-hexathia-3,13,20,30,37,47-hexazahexadecacyclo[47.6.2.02,14.04,12.06,10.015,54.018,53.019,31.021,29.023,27.032,52.035,51.036,48.038,46.040,44.050,55]heptapentaconta-1(55),2,4,6(10),11,13,15(54),16,18(53),19,21,23(27),28,30,32(52),33,35(51),36,38,40(44),45,47,49,56-tetracosaene
• CAS: 1169775-79-4
• 化学式: C₉₀H₉₀N₆S₁₈
• 分子量: 1832.93
• InChiKey: NSNFTGPSASQGHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  34
• 重原子数：
  114
• 可旋转键数：
  36
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  533
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  1,2,5,6,9,10-coronene-hexaone 、 5,6-diamino-2-(4,5-bis(hexylthio)-1,3-dithio-2-ylidene)benzo[d]-1,3-dithiole 在 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.67h， 以25%的产率得到8,25,42-Tris[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-7,9,24,26,41,43-hexathia-3,13,20,30,37,47-hexazahexadecacyclo[47.6.2.02,14.04,12.06,10.015,54.018,53.019,31.021,29.023,27.032,52.035,51.036,48.038,46.040,44.050,55]heptapentaconta-1(55),2,4,6(10),11,13,15(54),16,18(53),19,21,23(27),28,30,32(52),33,35(51),36,38,40(44),45,47,49,56-tetracosaene
  参考文献：
  名称：

  Star-Shaped Tetrathiafulvalene-Fused Coronene with Large π-Extended Conjugation

  摘要：

  A tristar shaped, planar TTF-fused coronene I was synthesized, its electronic properties have been studied experimentally by the combination of electrochemistry and UV-vis-NIR spectroscopy. Thereby, a nanosized graphite fragment is largely extended in its size, supplemented with a multielectron donor functionality, and shaped to a strongly chromophoric species absorbing intensely in the visible part of the optical spectrum.

  DOI：

  10.1021/jo901054b

文献信息

• Star-Shaped Tetrathiafulvalene-Fused Coronene with Large π-Extended Conjugation
  作者：Hong-Peng Jia、Shi-Xia Liu、Lionel Sanguinet、Eric Levillain、Silvio Decurtins

  DOI：10.1021/jo901054b

  日期：2009.8.7

  A tristar shaped, planar TTF-fused coronene I was synthesized, its electronic properties have been studied experimentally by the combination of electrochemistry and UV-vis-NIR spectroscopy. Thereby, a nanosized graphite fragment is largely extended in its size, supplemented with a multielectron donor functionality, and shaped to a strongly chromophoric species absorbing intensely in the visible part of the optical spectrum.