3-methyl-2-(5-(3-methylbenzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl)benzoxazol-3-ium tetraphenylborate | 1403363-58-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: 3-methyl-2-(5-(3-methylbenzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl)benzoxazol-3-ium tetraphenylborate
• CAS: 1403363-58-5
• 化学式: C₂₁H₁₉N₂OS*C₂₄H₂₀B
• 分子量: 666.694
• InChiKey: BITKSFXNMRLJGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.97
• 重原子数：
  50.0
• 可旋转键数：
  7.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  20.26
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  四苯硼钠 、 2,3-二甲基苯并噻唑鎓碘化物 、 2-[4-(N-acetyl-anilino)-buta-1,3-dienyl]-3-methyl-benzooxazolium; iodide 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以67%的产率得到3-methyl-2-(5-(3-methylbenzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl)benzoxazol-3-ium tetraphenylborate
  参考文献：
  名称：

  Third-order nonlinear optical properties of unsymmetric pentamethine cyanine dyes possessing benzoxazolyl and benzothiazolyl groups

  摘要：

  A series of unsymmetric pentamethine cyanine dyes featuring benzoxazolyl and benzothiazolyl groups were synthesized, the structures were characterized by H-1 NMR, UV-vis absorption spectroscopy and mass spectrometry. The dyes with different anions such as chloride, tetraphenylborate and tetra(4-fluorophenyl)borate were also obtained and their solubility can be changed by the choice of the anion part. The third-order nonlinear optical properties were measured by the Z-scan technique with a pico-second laser beam at 532 nm in DMF solution. The third-order nonlinear optical susceptibilities chi((3)) and the second-order hyperpolarizabilities gamma' were obtained. The results reveal that these dyes exhibit strong reverse saturable absorption and nonlinear refraction. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.07.007