3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium | 109977-58-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium
• 英文别名: 3-[(3E)-3-(1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)-5,5-dimethylcyclohexen-1-yl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
• CAS: 109977-58-4
• 化学式: C₂₈H₂₇N₂S₂
• 分子量: 455.668
• InChiKey: UWJMBIBUJHGSIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  32
• 可旋转键数：
  1
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  60.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium 在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 生成 3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-3H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium
  参考文献：
  名称：

  Electrochemistry and electronic spectra of cyanine dye radicals in acetonitrile

  摘要：

  The stability of the radicals formed during the one-electron oxidation and reduction of cationic cyanine dyes depends strongly on the type and extent of substitution in the polymethine chain of the dye. Radical persistence is greatly improved by alkyl substitution at the methine carbons to electronically stabilize the radical and/or sterically inhibit radical-radical coupling reactions. Within a family of related dyes, radical dication half-lives range from 10(-3)to 10(4) s in acetonitrile. Electronic absorption spectra that were recorded for 25 electrochemically generated cyanine radicals indicate the main absorption band of the radical to be hypsochromically shifted from that of the parent dye molecule. Most cyanine radical dications also exhibit weak absorption in the near-infrared region. The spectral results are in agreement with INDO molecular orbital calculations.

  DOI：

  10.1021/j100121a009
• 作为产物：
  描述：

  在 水 作用下， 以 乙腈 为溶剂， 生成 3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium 、 3-[3-(1,2-Dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-5,5-dimethyl-cyclohex-2-en-(E)-ylidene]-3H-benzo[d]pyrrolo[2,1-b]thiazol-9-ylium
  参考文献：
  名称：

  Electrochemistry and electronic spectra of cyanine dye radicals in acetonitrile

  摘要：

  The stability of the radicals formed during the one-electron oxidation and reduction of cationic cyanine dyes depends strongly on the type and extent of substitution in the polymethine chain of the dye. Radical persistence is greatly improved by alkyl substitution at the methine carbons to electronically stabilize the radical and/or sterically inhibit radical-radical coupling reactions. Within a family of related dyes, radical dication half-lives range from 10(-3)to 10(4) s in acetonitrile. Electronic absorption spectra that were recorded for 25 electrochemically generated cyanine radicals indicate the main absorption band of the radical to be hypsochromically shifted from that of the parent dye molecule. Most cyanine radical dications also exhibit weak absorption in the near-infrared region. The spectral results are in agreement with INDO molecular orbital calculations.

  DOI：

  10.1021/j100121a009

文献信息

• PHOSPHONYLATED FLUORESCENT DYES AND CONJUGATES
  申请人：Lukhtanov Eugeny

  公开号：US20080207887A1

  公开（公告）日：2008-08-28

  Reagents are provided for the introduction of phosphonate groups into fluorescent dyes. Methods are also provided for preparing dye conjugates.

  试剂提供了将膦酸酯基团引入荧光染料中的方法。同时还提供了制备染料偶联物的方法。
• US7767834B2
  申请人：——

  公开号：US7767834B2

  公开（公告）日：2010-08-03