tetrathia-[7]-helicene-2,13-dicarbonitrile | 1138836-33-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: tetrathia-[7]-helicene-2,13-dicarbonitrile
• CAS: 1138836-33-5
• 化学式: C₂₄H₈N₂S₄
• 分子量: 452.605
• InChiKey: VOMZZBUEOGITNH-UHFFFAOYSA-N

物化性质

• 沸点：
  806.1±60.0 °C(predicted)
• 密度：
  1.66±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  30.0
• 可旋转键数：
  0.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  47.58
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  thallium(I) hexafluorophosphate 、 chlorocyclopentadienylbis(triphenylphosphine)ruthenium(II) 、 tetrathia-[7]-helicene-2,13-dicarbonitrile 以 二氯甲烷 为溶剂， 以56%的产率得到[Ru(η5-C5H5)(Ph2PCH2CH2PPh2)(tetrathia-[7]-helicene-2,13-dicarbonitrile)][PF6]
  参考文献：
  名称：

  New organometallic Ru(II) and Fe(II) complexes with tetrathia-[7]-helicene derivative ligands

  摘要：

  A series of organometallic complexes possessing new tetrathia-[7]-helicene nitrile derivative ligands [TH-7] as chromophores, of general formula [MCp(P-P)(NC{TH-[7]-Y}Z)][PF6] (M = Ru, Fe, P-P = DPPE, Y = H, NO2, Z = H, C N: M = Ru, L-L = 2PPh(3), Y = H. Z = H) has been synthesized and fully characterized. H-1 NMR. FT-IR and UV-Vis. spectroscopic data were analyzed with in order to evaluate the existence of electronic delocalization from the metal centre to the coordinated ligand to have some insight on the potentialities of these new compounds as non-linear optical molecular materials. Slow crystallization of compound [RuCp(PPh3)(2)(NC{TH-[7]-H}H)][PF6] 2Ru revealed an interesting isomerization of the helical ligand with formation of two carbon-carbon bonds between the two terminal thiophenes, leading to the total Closure of the helix (2*Ru). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.12.036