3,4,5-tridodecoxy-N-[(4-octoxyphenyl)carbamothioyl]benzamide | 1276541-64-0

• 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: 3,4,5-tridodecoxy-N-[(4-octoxyphenyl)carbamothioyl]benzamide
• CAS: 1276541-64-0
• 化学式: C₅₈H₁₀₀N₂O₅S
• 分子量: 937.508
• InChiKey: URHRAMQVQKZCKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  23.6
• 重原子数：
  66
• 可旋转键数：
  46
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3,4,5-tridodecoxy-N-[(4-octoxyphenyl)carbamothioyl]benzamide 、 C₅₄H₇₄N₂O₈Pd₂ 在 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以82%的产率得到
  参考文献：
  名称：

  基于环金属化席夫碱和N-苯甲酰基硫脲衍生物作为共配体的发光钯（II）金属成矿剂

  摘要：

  设计并制备了基于席夫碱和N-苯甲酰硫脲（BTU）配体的发光环金属化钯（II）配合物，在它们的外围具有不同数目的烷氧基。BTU配体以去质子化的二齿形式通过O和S原子进行配位，如IR和NMR光谱数据所证实。此外，给出BTU配体的不对称结构，11 H-NMR表明仅存在两种可能的异构体之一。通过偏振光学显微镜（POM）和差示扫描量热法（DSC）的组合研究了这些钯（II）配合物的液晶行为，同时通过热重分析（TGA）研究了它们的热稳定性。钯（II）配合物的介晶行为取决于接枝在BTU衍生物（单向近晶A和C相）上的烷氧基的数量和链长。钯（II）配合物在高达约220°C的宽温度范围内具有热稳定性。有趣的是，当BTU辅助配体上的烷氧基数量增加时，相应的钯（II）配合物失去了介晶性，仅观察到熔融至各向同性状态。

  DOI：

  10.1016/j.jorganchem.2017.03.015
• 作为产物：
  描述：

  methyl [3,4,5-tris(n-dodecan-1-yloxy)]benzoate 在 盐酸 、 氯化亚砜 作用下， 以 乙醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 11.0h， 生成 3,4,5-tridodecoxy-N-[(4-octoxyphenyl)carbamothioyl]benzamide
  参考文献：
  名称：

  Mesomorphic behaviour of N-benzoyl-N′-aryl thioureas liquid crystalline compounds

  摘要：

  A series of N-benzoyl-N'-aryl thiourea derivatives bearing alkoxy groups in terminal positions have been prepared and investigated for their potential liquid crystals properties. It was found that only the compounds which have only two alkoxy chains show calamitic mesomorphic behaviour, with nematic, smectic A and C phases being displayed. The type and stability of these mesophases are greatly influenced by the alkyl chain length. Successive introduction of additional alkoxy groups on the benzoyl moiety led to a significant decrease of the clearing points and suppression of the mesogenic character. Using of branched alkyl chain, 2-ethyl-hexyl, instead of normal alkyl group, led to the disappearance of mesogenic behaviour together with the lowering of the clearing temperature. The influence of chain length and number of chains is discussed. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.11.037

文献信息

• Mesomorphic behaviour of N-benzoyl-N′-aryl thioureas liquid crystalline compounds
  作者：Monica Iliş、Madalina Bucos、Florea Dumitraşcu、Viorel Cîrcu

  DOI：10.1016/j.molstruc.2010.11.037

  日期：2011.2

  A series of N-benzoyl-N'-aryl thiourea derivatives bearing alkoxy groups in terminal positions have been prepared and investigated for their potential liquid crystals properties. It was found that only the compounds which have only two alkoxy chains show calamitic mesomorphic behaviour, with nematic, smectic A and C phases being displayed. The type and stability of these mesophases are greatly influenced by the alkyl chain length. Successive introduction of additional alkoxy groups on the benzoyl moiety led to a significant decrease of the clearing points and suppression of the mesogenic character. Using of branched alkyl chain, 2-ethyl-hexyl, instead of normal alkyl group, led to the disappearance of mesogenic behaviour together with the lowering of the clearing temperature. The influence of chain length and number of chains is discussed. (C) 2010 Elsevier B.V. All rights reserved.
• Luminescent palladium(II) metallomesogens based on cyclometalated Schiff bases and N -benzoyl thiourea derivatives as co-ligands
  作者：Monica Iliş、Marin Micutz、Viorel Cîrcu

  DOI：10.1016/j.jorganchem.2017.03.015

  日期：2017.5

  and C phases). The palladium(II) complexes are thermally stable on a broad temperature range up to about 220 °C. Interestingly, when the number of alkoxy groups on the BTU ancillary ligands was increased, the corresponding palladium(II) complexes lost their mesogenicity and only melting to the isotropic state was observed. The solid-state emission spectra of palladium(II) complexes show two maxima around

  设计并制备了基于席夫碱和N-苯甲酰硫脲（BTU）配体的发光环金属化钯（II）配合物，在它们的外围具有不同数目的烷氧基。BTU配体以去质子化的二齿形式通过O和S原子进行配位，如IR和NMR光谱数据所证实。此外，给出BTU配体的不对称结构，11 H-NMR表明仅存在两种可能的异构体之一。通过偏振光学显微镜（POM）和差示扫描量热法（DSC）的组合研究了这些钯（II）配合物的液晶行为，同时通过热重分析（TGA）研究了它们的热稳定性。钯（II）配合物的介晶行为取决于接枝在BTU衍生物（单向近晶A和C相）上的烷氧基的数量和链长。钯（II）配合物在高达约220°C的宽温度范围内具有热稳定性。有趣的是，当BTU辅助配体上的烷氧基数量增加时，相应的钯（II）配合物失去了介晶性，仅观察到熔融至各向同性状态。