4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine | 1154426-09-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine
• 英文别名: 4-(2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine；4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethoxy)-2,6-dipyridin-2-ylpyridine
• CAS: 1154426-09-1
• 化学式: C₃₀H₃₁N₃O₆
• 分子量: 529.593
• InChiKey: JLUDVQWFTKYXDX-UHFFFAOYSA-N

物化性质

• 沸点：
  700.1±60.0 °C(predicted)
• 密度：
  1.187±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  39
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  94
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine 在 potassium perchlorate 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 72.0h， 生成
  参考文献：
  名称：

  Coordination compounds of sodium, potassium, and calcium with benzo-15-crown-5-substituted terpyridines

  摘要：

  Sodium and potassium complexes with 4'-(4aEuro '-benzo-15-crown-5)methyloxy-2,2':6',2aEuro(3)-terpyridine (L(1)) and 4'-(4'-benzo-15-crown-5)oxy-2,2':6',2aEuro(3)-terpyridine (L(2)) and heteronuclear Na, K, Ca, and transition metal complexes with L(1) were synthesized. The structure of the complexes was proposed on the basis of elemental analysis data, IR spectra, and the results of earlier X-ray diffraction studies of L(2), [NaL(1)NCS], and [Na(2){Cu(L(1))(2)}(NCS)(3)]NCS center dot CH(3)CN.

  DOI：

  10.1134/s1070328410040019

文献信息

• Ni(II), Co(II), Cu(II), Zn(II) and Na(I) complexes of a hybrid ligand 4′-(4‴-benzo-15-crown-5)-methyloxy-2,2′:6′,2″-terpyridine
  作者：Nadezhda M. Logacheva、Vladimir E. Baulin、Aslan Yu. Tsivadze、Elena N. Pyatova、Irina S. Ivanova、Yurii A. Velikodny、Vladimir V. Chernyshev

  DOI：10.1039/b819805e

  日期：——

  Eleven complexes of a hybrid ligand 4′-(4‴-benzo-15-crown-5)-methyloxy-2,2′:6′,2″-terpyridine (L) were synthesized and characterised by elemental analysis, IR-spectroscopy and X-ray analysis. The crystal structures of seven complexes were determined either from single-crystal data ([NaNCS·L] (6) and [CuL2·NaNCS·Na(NCS)2]+·NCS−·CH3CN (11)) or from powder diffraction data ([CoL2]2+·2NCS− (5) and [ML2]2+·2PF6−·nEtOH·mH2O, M = Ni(II) (1), Co(II) (2), Cu(II) (3), Zn(II) (4)) and revealed good coordinating properties of the ligand L and structural diversity of the obtained compounds. In compounds 1–5, the π–π interactions between pyridine rings or between pyridine and benzene rings play an important role in association of the cations.

  通过元素分析、红外光谱和 X 射线分析，合成了 11 种 4â²-(4´-苯并-15-冠-5)-甲基氧基-2,2â²:6â²,2â³-三吡啶（L）混合配体的配合物。根据单晶数据（[NaNCSÂ-L] (6) 和 [CuL2Â-NaNCSÂ-Na(NCS)2]+Â-NCSâÂ-CH3CN (11)）或粉末衍射数据（[CoL2]2+Â-2NCSâ (5) 和 [ML2]2+Â-2PF6âÂ-nEtOHÂ-mH2O、M = Ni(II) (1)、Co(II) (2)、Cu(II) (3)、Zn(II) (4)），结果表明配体 L 具有良好的配位特性，所得到的化合物具有结构多样性。在化合物 1â5 中，吡啶环之间或吡啶与苯环之间的ÏâÏ相互作用在阳离子的结合中发挥了重要作用。
• Nickel(II), cobalt(II), copper(II), and zinc(II) complexes with 4′-(4‴-benzo-15-crown-5)methyloxy-2,2′:6′,2″-terpyridine: Syntheses and vibrational spectra
  作者：N. M. Logacheva、V. E. Baulin、E. N. Pyatova、I. S. Ivanova、A. Yu. Tsivadze

  DOI：10.1134/s1070328409030014

  日期：2009.3

  Complexes of 4′-(4′″-benzo-15-crown-5)methyloxy-2,2′:6′,2″-terpyridine (L) with metal perchlorates and hexafluorophosphates, [ML2](ClO4)2 · nH2O and [ML2](PF6)2 · nH2O · mC2H5OH (M = Ni(II), Co(II), Zn(II), Cu(II); n = 0–3; m = 0–2), were synthesized. Their vibrational spectra were studied. The spectral criteria for ligand coordination through the terpyridinic nitrogen atoms were established. The conformational

  4'-（4'''-苯并-15-皇冠-5）甲氧基-2,2'：6'，2''-吡啶（L）与高氯酸金属盐和六氟磷酸盐，[ML 2 ]（ClO 4）2的配合物· n H 2 O和[ML 2 ]（PF 6）2 · n H 2 O· m C 2 H 5 OH（M = Ni（II），Co（II），Zn（II），Cu（II）；n = 0–3; m= 0–2），进行了合成。研究了它们的振动光谱。建立了通过吡啶吡啶氮原子进行配体配位的光谱标准。提出了合成配合物中配体分子B15C5大环的构象结构。通过热重分析法研究复合物。
• Synthesis of 4′-(4‴-benzo-15-crown-5)-methyloxy-2,2′:6′,2″-terpyridine (L) and the crystal structure of its complexes with cobalt(II) and zinc(II): [ML2](ClO4)2 · 3H2O
  作者：A. Yu. Tsivadze、V. E. Baulin、M. S. Grigor’ev、N. M. Logacheva、A. V. Shnipov

  DOI：10.1134/s0036023608110077

  日期：2008.11