2-[N,N-bis(p-tolyl)amino]-4,9-dihydro-4,4,9,9-(p-hexoxyphen-yl)-7-formyl-s-indaceno[1,2-b:5,6-b']dithiophene | 1339098-90-6

• 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: 2-[N,N-bis(p-tolyl)amino]-4,9-dihydro-4,4,9,9-(p-hexoxyphen-yl)-7-formyl-s-indaceno[1,2-b:5,6-b']dithiophene
• CAS: 1339098-90-6
• 化学式: C₇₉H₈₇NO₅S₂
• 分子量: 1194.7
• InChiKey: XXGVMFPTWPLIKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.27
• 重原子数：
  87.0
• 可旋转键数：
  32.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  57.23
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-[N,N-bis(p-tolyl)amino]-4,9-dihydro-4,4,9,9-(p-hexoxyphen-yl)-7-formyl-s-indaceno[1,2-b:5,6-b']dithiophene 、 氰乙酸 在 ammonium acetate 、 溶剂黄146 作用下， 反应 4.0h， 以82%的产率得到2-[N,N-bis(p-tolyl)amino]-4,9-dihydro-4,4,9,9-(p-hexoxyphenyl)-s-indaceno[1,2-b:5,6-b']-dithiophen-7-yl-2-cyanoacrylic acid
  参考文献：
  名称：

  Organic Dyes Containing a Coplanar Indacenodithiophene Bridge for High-Performance Dye-Sensitized Solar Cells

  摘要：

  A series of new organic dyes exploiting coplanar indacenodithiophene as the central pi-spacer of the classical donor-(pi-spacer)-acceptor configuration were synthesized and characterized for dye-sensitized solar cells. The coplanarity of the indacenodithiophene core facilitates efficient donor to acceptor charge transfer, imparting the new organic dyes significant bathochromic shifts and remarkable power conversion efficiencies of up to 6.7% (DTInDT) under AM 1.5G radiation.

  DOI：

  10.1021/jo201730a
• 作为产物：
  描述：

  4,4,9,9-tetrakis(4-hexyloxyphenyl)-s-indaceno[1,2-b:5,6-b'] dithiophene 在 N-溴代丁二酰亚胺(NBS) 、 三叔丁基膦 、 palladium diacetate 、 sodium t-butanolate 、 三氯氧磷 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 19.0h， 生成 2-[N,N-bis(p-tolyl)amino]-4,9-dihydro-4,4,9,9-(p-hexoxyphen-yl)-7-formyl-s-indaceno[1,2-b:5,6-b']dithiophene
  参考文献：
  名称：

  Organic Dyes Containing a Coplanar Indacenodithiophene Bridge for High-Performance Dye-Sensitized Solar Cells

  摘要：

  A series of new organic dyes exploiting coplanar indacenodithiophene as the central pi-spacer of the classical donor-(pi-spacer)-acceptor configuration were synthesized and characterized for dye-sensitized solar cells. The coplanarity of the indacenodithiophene core facilitates efficient donor to acceptor charge transfer, imparting the new organic dyes significant bathochromic shifts and remarkable power conversion efficiencies of up to 6.7% (DTInDT) under AM 1.5G radiation.

  DOI：

  10.1021/jo201730a