Ethyl 2-[4,4-bis(4-methylphenyl)indeno[1,2-b]thiophen-2-yl]benzoate | 915224-49-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: Ethyl 2-[4,4-bis(4-methylphenyl)indeno[1,2-b]thiophen-2-yl]benzoate
• 英文别名: ethyl 2-[4,4-bis(4-methylphenyl)indeno[1,2-b]thiophen-2-yl]benzoate
• CAS: 915224-49-6
• 化学式: C₃₄H₂₈O₂S
• 分子量: 500.661
• InChiKey: LETFWYRHBSMMOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[4,4-bis(4-methylphenyl)indeno[1,2-b]thiophen-2-yl]benzoate 在 硫酸 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 3,3,19,19-Tetrakis(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
  参考文献：
  名称：

  Syntheses and Structures of Novel Heteroarene-Fused Coplanar π-Conjugated Chromophores

  摘要：

  We have synthesized a series of novel coplanar chromophores in which heteroarenes, namely, thiophene, benzothiophene, and carbazole, were fused to neighboring phenylene ring(s) through intramolecular annulation via sp(3)-hybridized carbon atoms bearing two p-tolyl groups as peripheral substituents. The molecular configurations of the d-conjugated backbones were determined by X-ray crystallographic analysis; the heteroarene-fused molecular frameworks of these novel molecules exhibit nearly coplanar conformations.

  DOI：

  10.1021/ol061791y
• 作为产物：
  描述：

  2-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-8,8-di-p-tolyl-8H-3-thia-cyclopenta[a]indene 、 2-碘苯甲酸乙酯, 在 potassium phosphate 、 四(三苯基膦)钯 、 三叔丁基膦 作用下， 以 1,4-二氧六环 为溶剂， 反应 48.0h， 以60%的产率得到Ethyl 2-[4,4-bis(4-methylphenyl)indeno[1,2-b]thiophen-2-yl]benzoate
  参考文献：
  名称：

  Syntheses and Structures of Novel Heteroarene-Fused Coplanar π-Conjugated Chromophores

  摘要：

  We have synthesized a series of novel coplanar chromophores in which heteroarenes, namely, thiophene, benzothiophene, and carbazole, were fused to neighboring phenylene ring(s) through intramolecular annulation via sp(3)-hybridized carbon atoms bearing two p-tolyl groups as peripheral substituents. The molecular configurations of the d-conjugated backbones were determined by X-ray crystallographic analysis; the heteroarene-fused molecular frameworks of these novel molecules exhibit nearly coplanar conformations.

  DOI：

  10.1021/ol061791y

文献信息

• Syntheses and Structures of Novel Heteroarene-Fused Coplanar π-Conjugated Chromophores
  作者：Ken-Tsung Wong、Teng-Chih Chao、Liang-Chen Chi、Ying-Ying Chu、Akula Balaiah、Shih-Feng Chiu、Yi-Hung Liu、Yu Wang

  DOI：10.1021/ol061791y

  日期：2006.10.1

  We have synthesized a series of novel coplanar chromophores in which heteroarenes, namely, thiophene, benzothiophene, and carbazole, were fused to neighboring phenylene ring(s) through intramolecular annulation via sp(3)-hybridized carbon atoms bearing two p-tolyl groups as peripheral substituents. The molecular configurations of the d-conjugated backbones were determined by X-ray crystallographic analysis; the heteroarene-fused molecular frameworks of these novel molecules exhibit nearly coplanar conformations.