Decyl 4-[3-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-decoxycarbonylphenyl)penta-1,4-diynyl]benzoate | 1448149-98-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: Decyl 4-[3-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-decoxycarbonylphenyl)penta-1,4-diynyl]benzoate
• 英文别名: decyl 4-[3-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-decoxycarbonylphenyl)penta-1,4-diynyl]benzoate
• CAS: 1448149-98-1
• 化学式: C₅₈H₆₄O₄S₄
• 分子量: 953.408
• InChiKey: HYIZSTWDAPOIER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19
• 重原子数：
  66
• 可旋转键数：
  28
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  154
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4,5-bis(methylthio)-2-(10-(penta-1,4-diyn-3-ylidene)anthracen-9(10H)-ylidene)-1,3-dithiole 、 decyl 4-iodobenzoate 在 三乙胺 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 作用下， 以 四氢呋喃 为溶剂， 反应 0.33h， 以55%的产率得到Decyl 4-[3-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-decoxycarbonylphenyl)penta-1,4-diynyl]benzoate
  参考文献：
  名称：

  Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core

  摘要：

  Three new push-pull chromophores based on the 10-(1,3-dithiol-2-ylidene)anthracene core were synthesized and fully characterized. The new chromophores display broad absorption spectra, nearly covering the whole visible region, with high extinction coefficients. Electrochemistry and theoretical calculations allowed the understanding of these singular electronic properties. The molecular structures were unambiguously confirmed by X-ray diffraction.

  DOI：

  10.1021/ol401841u

文献信息

• Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core
  作者：Pierre-Antoine Bouit、Lourdes Infantes、Joaquín Calbo、Rafael Viruela、Enrique Ortí、Juan Luis Delgado、Nazario Martín

  DOI：10.1021/ol401841u

  日期：2013.8.16

  Three new push-pull chromophores based on the 10-(1,3-dithiol-2-ylidene)anthracene core were synthesized and fully characterized. The new chromophores display broad absorption spectra, nearly covering the whole visible region, with high extinction coefficients. Electrochemistry and theoretical calculations allowed the understanding of these singular electronic properties. The molecular structures were unambiguously confirmed by X-ray diffraction.