3,7-dibromo-2,8-di(4-methoxyphenyl)-11-trifluoromethyl-difuro[2,3-b]-[3,2-g]-5,5-difluoro-5-bora-3a,4a-diaza-s-indacene | 1314022-96-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3,7-dibromo-2,8-di(4-methoxyphenyl)-11-trifluoromethyl-difuro[2,3-b]-[3,2-g]-5,5-difluoro-5-bora-3a,4a-diaza-s-indacene
• CAS: 1314022-96-2
• 化学式: C₂₈H₁₆BBr₂F₅N₂O₄
• 分子量: 710.057
• InChiKey: UTNQZRNQIXBKMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  2-(4-methoxyphenyl)-5-[2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4H-furo[3,2-b]pyrrol-5-yl]ethylidene]furo[3,2-b]pyrrole 在 三氟化硼乙醚 、 溴 、 碘 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 3,7-dibromo-2,8-di(4-methoxyphenyl)-11-trifluoromethyl-difuro[2,3-b]-[3,2-g]-5,5-difluoro-5-bora-3a,4a-diaza-s-indacene
  参考文献：
  名称：

  Singlet Oxygen Generation by Novel NIR BODIPY Dyes

  摘要：

  Five novel near-infrared BODIPY dyes were prepared for improved singlet oxygen generation using thiophene and bromine. Theoretical, optical, photostable, and singlet oxygen generation characteristics of these dyes were assessed. Predicted excitation energies by TDDFT calculations were in good agreement (Delta E approximate to 0.06 eV) with experimental data. All five dyes showed both excitation and emission In the NIR range. In particular, two dyes having sulfur and bromine atoms showed efficient singlet oxygen generation with high photostability.

  DOI：

  10.1021/ol2014076

文献信息

• Singlet Oxygen Generation by Novel NIR BODIPY Dyes
  作者：Samuel G. Awuah、Jason Polreis、Vidya Biradar、Youngjae You

  DOI：10.1021/ol2014076

  日期：2011.8.5

  Five novel near-infrared BODIPY dyes were prepared for improved singlet oxygen generation using thiophene and bromine. Theoretical, optical, photostable, and singlet oxygen generation characteristics of these dyes were assessed. Predicted excitation energies by TDDFT calculations were in good agreement (Delta E approximate to 0.06 eV) with experimental data. All five dyes showed both excitation and emission In the NIR range. In particular, two dyes having sulfur and bromine atoms showed efficient singlet oxygen generation with high photostability.