2-(9,9,18,18,27,27-Hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)-5-[2-[5-[2-[5-[2-[5-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophene | 1004790-58-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 2-(9,9,18,18,27,27-Hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)-5-[2-[5-[2-[5-[2-[5-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophene
• 英文别名: 2-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)-5-[2-[5-[2-[5-[2-[5-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophene
• CAS: 1004790-58-2
• 化学式: C₁₄₈H₁₈₆S₄
• 分子量: 2093.37
• InChiKey: PZABYDWCOOJWKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  57.7
• 重原子数：
  152
• 可旋转键数：
  68
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-Ethynyl-5-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)thiophene 、 在 tris(dibenzylideneacetone)dipalladium (0) copper(l) iodide 、 三乙胺 、 三苯基膦 作用下， 反应 10.0h， 以79%的产率得到2-(9,9,18,18,27,27-Hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)-5-[2-[5-[2-[5-[2-[5-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophene
  参考文献：
  名称：

  Molecular Wires Based on Thienylethynylene:  Synthesis, Photophysical Properties, and Excited-State Lifetime

  摘要：

  A series of pi-conjugated molecular wires based on thienylethynylene units have been developed to understand the effect of the molecular structures on their photophysical properties. The investigation of their photophysical properties indicates that the formation of aggregates at the ground state is effectively suppressed by the incorporation of truxene units. The excited-state lifetimes are observed to be biexponential for these molecular wires.

  DOI：

  10.1021/ol702467u

文献信息

• Molecular Wires Based on Thienylethynylene:  Synthesis, Photophysical Properties, and Excited-State Lifetime
  作者：Jin-Liang Wang、Zheng-Ming Tang、Qi Xiao、Qi-Feng Zhou、Yuguo Ma、Jian Pei

  DOI：10.1021/ol702467u

  日期：2008.1.1

  A series of pi-conjugated molecular wires based on thienylethynylene units have been developed to understand the effect of the molecular structures on their photophysical properties. The investigation of their photophysical properties indicates that the formation of aggregates at the ground state is effectively suppressed by the incorporation of truxene units. The excited-state lifetimes are observed to be biexponential for these molecular wires.