4,7-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)benzo[d][1,3]dithiol-5,6-dione | 1393745-29-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基硫酯
• 英文名称: 4,7-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)benzo[d][1,3]dithiol-5,6-dione
• CAS: 1393745-29-3
• 化学式: C₂₉H₃₆O₃S₄
• 分子量: 560.867
• InChiKey: ONUWYQYLGXUVAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.01
• 重原子数：
  36.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  51.21
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  4,7-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)benzo[d][1,3]dithiol-5,6-dione 以 苯 为溶剂， 生成 4,6-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)-5H-cyclopenta[d][1,3]dithiol-5-one
  参考文献：
  名称：

  Investigation of photochemical transformations of tetrathiafulvalene-bridged di-o-quinone

  摘要：

  It has been found that irradiation of tetrathiafulvalene-bridged di-o-quinone with visible light leads to the successive decarbonylation of the o-benzoquinone fragments. The molecular structure of the final product dicyclopentadienone has been established by X-ray diffraction measurements. The features of the photoconversion kinetics of the substrate di-o-quinone and the intermediate product of its photolysis in benzene solutions by the action of 546-nm monochromatic radiation have been revealed.

  DOI：

  10.1134/s0018143911050092
• 作为产物：
  描述：

  4,4',7,7'-tetra-tert-butyl-2,2'-bi-1,3-benzodithiole-5,5',6,6'-tetrone 以 苯 为溶剂， 生成 4,6-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)-5H-cyclopenta[d][1,3]dithiol-5-one 、 4,7-di-tert-butyl-2-(4,6-di-tert-butyl-5-oxo-5H-cyclopenta[d][1,3]dithiol-2-ylidene)benzo[d][1,3]dithiol-5,6-dione
  参考文献：
  名称：

  Investigation of photochemical transformations of tetrathiafulvalene-bridged di-o-quinone

  摘要：

  It has been found that irradiation of tetrathiafulvalene-bridged di-o-quinone with visible light leads to the successive decarbonylation of the o-benzoquinone fragments. The molecular structure of the final product dicyclopentadienone has been established by X-ray diffraction measurements. The features of the photoconversion kinetics of the substrate di-o-quinone and the intermediate product of its photolysis in benzene solutions by the action of 546-nm monochromatic radiation have been revealed.

  DOI：

  10.1134/s0018143911050092