(+/-)-2,7,12-trimethoxy-3,8,13-tris(4-[4'-methyl-2,2'-bipyridyl]benzyloxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene | 1013915-36-0

• 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: (+/-)-2,7,12-trimethoxy-3,8,13-tris(4-[4'-methyl-2,2'-bipyridyl]benzyloxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene
• 英文别名: tris(4-[4-methyl-2,2′-bipyridyl]methyl)cyclotriguaiacylene；tris(4-[4’-methyl-2,2’-bipyridyl]methyl)cyclotriguaiacylene；(+/-)-2,7,12-trimethoxy-3,8,12-tris(4-[4'-methyl-2,2'-bipyridyl]benzyloxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene；tris(4-[4'-methyl-2,2'-bipyridyl]methyl)cyclotriguaiacylene；2-(4-Methylpyridin-2-yl)-4-[[6,13,20-trimethoxy-12,19-bis[[2-(4-methylpyridin-2-yl)pyridin-4-yl]methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine；2-(4-methylpyridin-2-yl)-4-[[6,13,20-trimethoxy-12,19-bis[[2-(4-methylpyridin-2-yl)pyridin-4-yl]methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
• CAS: 1013915-36-0
• 化学式: C₆₀H₅₄N₆O₆
• 分子量: 955.125
• InChiKey: QINLXMFXCPCURI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.8
• 重原子数：
  72
• 可旋转键数：
  15
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  133
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  五羰基溴铼(I) 、 (+/-)-2,7,12-trimethoxy-3,8,13-tris(4-[4'-methyl-2,2'-bipyridyl]benzyloxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene 以 甲苯 为溶剂， 反应 24.0h， 以96%的产率得到[(Re(Br)(CO)₃)₃(tris(4-[4′-methyl-2,2′-bipyridyl]methyl)cyclotriguaiacylene)]
  参考文献：
  名称：

  Tris(rhenium fac-tricarbonyl) Polypyridine Functionalized Cyclotriguaiacylene Ligands with Rich and Varied Emission

  摘要：

  Trinuclear rhenium fac-tricarbonyl bromide complexes have been synthesized coordinated to the host ligands tris(4- [4-methyl-2,2'-bipyridyl]methyl)cyclotriguaiacylene (L1), tris(4-[4-methyl-2,2'-bipyridoy1])cyclotriguaiacylene (L2), and tris(4-[2,2',6',2 ''-terpyridyllbenzyl)cydotriguaiacylene (L3). The structure of L1 and complexes [{Re(CO)(3)Br}(3)(L1)] (1) and [{Re(CO)(3)Br}(3)(L3)] (3) have been elucidated through X-ray single-crystal diffraction, with complex 3 crystallizing as a conglomerate. The steady-state luminescent properties and time-resolved fluorescence studies of the complexes have been conducted and revealed an unusual dual-emission phenomenon for complex 2. Complexes 1 and 2 show red-shifted emission wavelengths in comparison with those typical of monometallic Re(CO)(3)-bipy-Br complexes, while complex 3 showed an unusual excitation-dependent variation of emission wavelength.

  DOI：

  10.1021/acs.organomet.6b00099
• 作为产物：
  描述：

  4-(溴甲基)-4-甲基-2,2-联吡啶 、 cyclotriguaiacyclene 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.5h， 以64%的产率得到(+/-)-2,7,12-trimethoxy-3,8,13-tris(4-[4'-methyl-2,2'-bipyridyl]benzyloxy)-10,15-dihydro-5H-tribenzo[a,d,g]cyclononene
  参考文献：
  名称：

  3-D 三重联锁手性 [2] 链烷的自组装

  摘要：

  具有螯合 2,2'-联吡啶臂的三足环三戊四烯基配体与 Zn(NO3)2 或 Co(NO3)2 自组装，得到 3-D 三角双锥 [M3L2] 笼组件。这些笼三重联锁形成 [2] 链物种，已通过质谱和 X 射线晶体学在 Zn(II) 配合物的情况下进行表征。

  DOI：

  10.1021/ja8002149

文献信息

• Metallo-gels and organo-gels with tripodal cyclotriveratrylene-type and 1,3,5-substituted benzene-type ligands
  作者：Aleema Westcott、Christopher J. Sumby、Richard D. Walshaw、Michaele J. Hardie

  DOI：10.1039/b819352e

  日期：——

  with Cu(II) and Ag(I) (for 1 only), while tris(3-(3-pyridyl)-1-thiourea)cyclotriguaiacylene 3 is a low molecular weight gelator (LMWG) for 2,2,2-trifluoroethanol. Benzene-1,3,5-tricarboxylic acid tris(4-hydroxyquinoline) ester 4 is a LMWG for acetone, while 1,3,5-tris(2-quinoline-methoxyl)benzene 5 forms Cu(II) metallo-gels. All gels have fibrous structures and show different thermal behaviour. Aside

  三（4- [4-甲基-2,2'-联吡啶基]甲基）环三瓜二烯1和三（异烟酰基）环三瓜二烯2的环三藜芦烯型配体与Cu（II）和Ag（I）形成金属凝胶（仅用于1），而三（3-（3-吡啶基）-1-硫脲）环三瓜二烯3是低分子量胶凝剂（LMWG），2,2,2-三氟乙醇。苯-1,3,5-三羧酸三（4-羟基喹啉）酯4是用于丙酮，而1,3,5-三（2-喹啉-甲氧基）苯5形成Cu（II）金属凝胶。所有凝胶均具有纤维结构，并表现出不同的热行为。除了的氢键有机凝胶3，这些凝胶中的重要分子间相互作用很可能是π-π堆积相互作用。本文还报道了4的几何异构体和不连续的[Ag 2（5）2 ] 2+络合物的晶体结构。
• Multimetallic and Mixed Environment Iridium(III) Complexes: A Modular Approach to Luminescence Tuning Using a Host Platform
  作者：Victoria E. Pritchard、Diego Rota Martir、Eli Zysman-Colman、Michaele J. Hardie

  DOI：10.1002/chem.201700237

  日期：2017.7.3

  ) showed distinct photophysical properties depending on the L ligand. Complexes featuring the L1 ligand were comparatively blue‐shifted in solution, with longer lifetimes and higher quantum yields. The mixed bis‐cyclometallated IrIII complexes [Ir(ppy)2}Ir(dFppy)2}2(L1)](PF6)3 (1.3), [Ir(ppy)2}Ir(dFppy)2}2(L2)](PF6)3 (2.3), [Ir(ppy)2}2Ir(dFppy)2}(L1)](PF6)3 (1.4) and [Ir(ppy)2}2Ir(dFppy)2}(L2)](PF6)3

  宿主配体tris（4- [4'-甲基-2,2'-联吡啶基]甲基）环triguaiacylene（L1）和tris（4-（4'-甲基-2,2）的单核和三核双环金属化Ir III配合物已制备了'-联吡啶基）羧基）环三瓜二烯（L2）。配合物[Ir（ppy）2 } 3（L1）]（PF 6）3（1.1），[Ir（ppy）2 }（L1）]（PF 6）3（1.2），[Ir（ppy）2 } 3（L2）]（PF 6）3（2.1）和[Ir（ppy）2 }（L2）]（PF 6）3（2.2）（其中ppy = phenylpyridinato）根据L配体表现出不同的光物理性质。具有L1配体的配合物在溶液中发生了相对蓝移，具有更长的寿命和更高的量子产率。混合双环金属化Ir III配合物[Ir（ppy）2 } Ir（dFppy）2 } 2（L1）]（PF 6）3（1.3），[Ir（ppy）2 } Ir（dFppy）2