3,5-di(4-n-hexadecyloxyphenyl)pyrazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-di(4-n-hexadecyloxyphenyl)pyrazole
• 英文别名: 3,5-(4-(hexadecyloxy)phenyl)-1H-pyrazole；3,5-bis(4-(hexadecyloxy)phenyl)-1H-pyrazole；3,5-bis(4-hexadecoxyphenyl)-1H-pyrazole
• 化学式: C₄₇H₇₆N₂O₂
• 分子量: 701.133
• InChiKey: OYFNCMIEEPIPMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19
• 重原子数：
  51
• 可旋转键数：
  34
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  47.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  六氟磷酸银 、 3,5-di(4-n-hexadecyloxyphenyl)pyrazole 以 四氢呋喃 为溶剂， 生成 Ag(3,5-bis(4-(hexadecyloxy)phenyl)-1H-pyrazole)2PF6
  参考文献：
  名称：

  Silver and gold luminescent metallomesogens based on pyrazole ligands

  摘要：

  一系列离子型双（吡唑）-银（I）和-金（I）配合物[ML2][A]（M = Ag, Au；A = BF4-、PF6-、NO3-）配位制备的中形态 L = Hpz2R(n) 或非中形态 L = HpzR(n) 吡唑配体（Hpz2R(n) = 3,5-双(4-烷氧基苯基)吡唑；HpzR(n) = 3-(4-烷氧基苯基)吡唑）。这些配合物表现出各向异性，呈现出 Smectic A (SmA) 介相。配体的选择可以实现 "H "或 "U "分子形状，这似乎是实现液晶介相的原因，而这些并不取决于 A 反阳离子的配位或非配位性质。在室温下，这些新复合物在固态和溶液中都能发光。此外，所选化合物的发光行为与温度的函数关系表明，发光在介相中得以保持。

  DOI：

  10.1039/b808487d

文献信息

• Diphosphines and pyrazole/pyrazolate-type ligands as building blocks in luminescent Au(I) complexes
  作者：María José Mayoral、Paloma Ovejero、Rosario Criado、M. Cristina Lagunas、Aranzazu Pintado-Alba、M. Rosario Torres、Mercedes Cano

  DOI：10.1016/j.jorganchem.2011.04.022

  日期：2011.8

  (I)-diphosphine derivatives with a bridging pyrazolate ligand are obtained in all cases, except when [Au2Cl2(μ-biphep)] is used as starting material. Surprisingly, in this case, two monodentate neutral pyrazole ligands are attached to the gold atoms. The new complexes are luminescent in the solid state at 77 K and in solution both at room temperature and 77 K. Low energy emission bands related to the presence

  合成了一系列含有二苯基膦桥联配体dppm，dppe，dpephos，dbfphos和biphep的金（I）配合物以及吡唑类型的共配体。的X射线晶体结构[金2（μ-dpephos）（μ-PZ 2CH3）] [PF 6 ]，[金2（μ-dbfphos）（μ-PZ 2CH3）] [PF 6 ]和的起始化合物[Au 2 Cl 2（μ-biphep）]表明新络合物的结构和化学计量特性取决于二膦配体。这三种络合物显示出Au⋯Au接触在3.27Å和3.30Å之间，而二苯丙啶化合物的Au⋯Au接触最短。在所有情况下均获得具有桥连的吡唑酸酯配体的Digold（I）-二膦衍生物，不同之处在于，将[Au 2 Cl 2（μ-biphep）]用作原料。令人惊讶地，在这种情况下，两个单齿中性吡唑配体连接到金原子上。新的配合物在固态时在77 K下发光，并且在室温和77 K下在溶液中发光。在某些固态和/或化合物中已发现与
• Bridged 3,5-disubstituted pyrazolate ligands as support of metallomesogens containing [Pd(η3-C3H5)]+ fragments
  作者：M.C Torralba、M Cano、S Gómez、J.A Campo、J.V Heras、J Perles、C Ruiz-Valero

  DOI：10.1016/s0022-328x(03)00669-7

  日期：2003.10

  The mesomorphic properties of two new long-chain 3,5-(4-n-alkoxyphenyl)pyrazoles Hpz(R2) (R = C6H4OCnH2n+1, n = 16, 18) have been studied and compared with those of related compounds containing shorter chains (n = 4, 6, 8, 10, 12, 14). For liquid crystal purposes, the derivative with 14 carbon atoms in the chain behaves as the best compound on the basis of the lowest melting point and the widest stability range of the mesophases. New Pd(II) complexes of formula [Pd(eta(3)-C3H5)(mu-pz(R2))](2) (R = C6H4OCnH2n+1, n = 8, 10, 12, 14, 16, 18) (1-6) containing the mesomorphic ligands as pyrazolate-bridging groups have been prepared and characterised. In solution, three conformational isomers (two symmetric and one asymmetric corresponding to different orientations of the allyl groups) have been found. In the solid state, the X-ray crystal structure of 3 (n = 12) evidenced the asymmetric isomer. The structure shows a bowlic core drawn on the basis of the boat-like conformation of the six-membered ring Pd(NN)(2)Pd. However, a rod-like shape could also be considered by taking the molecular dimensionality into account (47.80 Angstrom in length x 4.75 Angstrom in wide). The Pd-complexes 2-6 were found to have liquid crystal properties exhibiting enantiotropic smectic phases consistent with the molecular characteristics. Moreover, the molecular packing of 3 is described as the layer-like type in which the molecules are parallel to the c-axis but tilted off the layer, this fact appearing similar to the molecular ordering in the smectic fluid phases. (C) 2003 Elsevier B.V. All rights reserved.