(E)-1-(5-ethynyl-2-thienyl)-2-(4-nitrophenyl)ethylene | 206768-29-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-1-(5-ethynyl-2-thienyl)-2-(4-nitrophenyl)ethylene
• 英文别名: 2-ethynyl-5-[(E)-2-(4-nitrophenyl)ethenyl]thiophene
• CAS: 206768-29-8
• 化学式: C₁₄H₉NO₂S
• 分子量: 255.297
• InChiKey: HIILIZGHYWXRSW-VMPITWQZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.81
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.14
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  二(三苯基膦)环戊二烯基氯化钌(II) 、 (E)-1-(5-ethynyl-2-thienyl)-2-(4-nitrophenyl)ethylene 在 NaOMe 作用下， 以 甲醇 为溶剂， 以71%的产率得到Ru(CCC4H2S-(E)-CH=CH-C6H4NO2)(PPh3)2(η(5)-C5H5)
  参考文献：
  名称：

  Syntheses and Second-Order Optical Nonlinearity of Ruthenium σ-Acetylides with an End-Capping Organic Electron Acceptor and Thienyl Entity in the Conjugation Chain

  摘要：

  Ruthenium sigma-acetylides with an end-capping organic electron acceptor and thienyl entity in the conjugation chain, Ru(C=C-Y)(PPh3)(2)(eta(5)-C5H5) (Y = th-CHO, th-CH=C(CN)(2), th(E)-CH=CH-th-CHO, th-(E)-CH=CH-th-CH=C(CN)(2), C6H4-(E)-CH=CH-th-NO2, th-(E)-CH=CHC6H4-4-NO2, C6H4C=C-th-NO2, th-(E)-CH=CH-th-CH=CHC6H4-4-NO2, C6H4N=C(H)-th-NO2, th-(E)-CH=CHC5H4N+Me, th-C=CC5H4N+Me, th-(E)-CH=CH-th-NO2, th-C=C-th-NO2) (th = 2,5-disubstituted thiophene), were synthesized. These complexes exhibit intense charge transfer from the ruthenium donor to the organic acceptor. The quadratic hyperpolarizabilities of the selected complexes were determined using the hyper Rayleigh scattering method. Single-crystal X-ray analysis was employed to examine the structures of Ru(C=CC6H4-(E)-CH=CH-th-NO2)(PPh3)(2)(eta(5)-C5H5) and Ru(C=C-th-CH=C(CN)(2))(PPh3)(2)(eta(5)-C5H5).

  DOI：

  10.1021/om970947i