6,6''''-dimethyl-2,2':6',2'':6'',2''':6''',2''''-quinquepyridine | 178914-30-2

• 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: 6,6''''-dimethyl-2,2':6',2'':6'',2''':6''',2''''-quinquepyridine
• 英文别名: 6,6''''-dimethyl-2,2':6,2'':6'',2''':6''',2''''-quinquepyridine；6,6''''-dimethylquinquepyridine；2,6-bis[6-(6-methylpyridin-2-yl)pyridin-2-yl]pyridine
• CAS: 178914-30-2
• 化学式: C₂₇H₂₁N₅
• 分子量: 415.497
• InChiKey: ISBCXSCTHMDMSL-UHFFFAOYSA-N

物化性质

• 沸点：
  579.2±45.0 °C(Predicted)
• 密度：
  1.189±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  64.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  cobalt(II) nitrate hexahydrate 、 6,6''''-dimethyl-2,2':6',2'':6'',2''':6''',2''''-quinquepyridine 以 甲醇 为溶剂， 生成 (6,6''''-dimethyl-2,2':6,2'':6'',2''':6''',2''''-quinquepyridine-κ(5)N)-bis(nitrato)cobalt(II)
  参考文献：
  名称：

  A monohelical cobalt(II) complex of a quinquepyridine ligand

  摘要：

  The monohelical mononuclear title complex, (6,6""-dimethyl-2.2':6,2":6",2'":6'",2""-quinquepyridine-kappa(5)N)-bis(nitrato)cobalt, [Co(NO3)(2)(C27H21N5)], was obtained by the reaction of the quinquepyridine ligand (dmqpy) with hydrated cobalt nitrate, Co(NO3)(2)(H2O)(4). In the complex, the coordination geometry of the Co-II atom is a distorted pentagonal bipyramid, with the dmqpy ligand twisted about the equatorial plane and the two NO3- ions occupying the apical positions.

  DOI：

  10.1107/s0108270198013651
• 作为产物：
  描述：

  Pyridine-2,6-bis(N,N-dimethyl-3-oxopropanamine) hydrochloride 、 在 乙酸铵 作用下， 以 甲醇 为溶剂， 以84%的产率得到6,6''''-dimethyl-2,2':6',2'':6'',2''':6''',2''''-quinquepyridine
  参考文献：
  名称：

  螺旋配合物的取代基控制组装：双螺旋银（I）配合喹喹吡啶类配合物的合成，晶体和分子结构

  摘要：

  6,6″″-二甲基-（dmqpy）和6,6″″-二甲基-4'，4‴-二苯基-2,2'：6'，2″：6″，2‴：6‴，2已发现“''-喹喹吡啶（dmpqpy）形成双核双螺旋银（I）配合物[Ag 2（dmqpy）2 ] [ClO 4 ] 2 1和[Ag 2（dmpqpy）2 ] [ClO 4 ] 2 ·2H 2 O2 。引入的末端甲基在组装过程中起关键作用。根据它们的晶体结构，配体在1和银（I中采用通常的[2 + 3]配位模式）与扁平且变形的三角双锥体几何形状五坐标。在2中，配体dmpqpy采用[2 +1 + 2]模式，出乎意料地与中央吡啶基氮原子四齿形，没有直接配位，并充当刚性间隔基。银（我）原子是四协调。据推测，由于在4′，4′位上的苯基引起的共轭和刚性的增加，使得中央吡啶氮难以与Ag I配位。分子1中存在强的分子内π-π堆积相互作用，但在2中存在堆积效应弱得多。NMR结果表明，两种配合物在溶液中均比固态具有更对称的构型。

  DOI：

  10.1039/dt9960002309

文献信息

• Structure and properties of a novel OH− bridged dimetal helical complex with 6,6⁗-dimethyl-2,2′:6′,2″:6″,2‴:6‴,2⁗-quinquepyridine ligand
  作者：You-Jun Fu、Wei-Yin Sun、Wen-Ning Dai、Mou-Hai Shu、Feng Xue、De-Fen Wang、Thomas C.W Mak、Wen-Xia Tang、Hong-Wen Hu

  DOI：10.1016/s0020-1693(99)00088-2

  日期：1999.7

  A new monohelical OH- bridged dinuclear complex [Zn-2(dmqpy)(OOCCH3)(2)(mu-OH)][ClO4]. 0.5EtOH, where dmqpy is 6,6""-dimethyl-2,2':6',2":6",2'":6'",2""-quinquepyridine, has been synthesized and characterized by X-ray crystallography: monoclinic, space group P2(1)/c, a = 13.670(1), b = 14.751(1), c = 16.782(1) Angstrom, beta = 96.59(1)degrees, U = 3361.7(4) Angstrom(3), Z = 4, R = 0.0601. Two Zn(II) ions are in different coordination modes, one is five-coordinate with a N3O2 donor set and the other is N2O2 four-coordinate with a distorted tetrahedral geometry, and the zinc ions are bridged by a hydroxyl group. The presence of the OH- bridge is further confirmed by electrospray mass and infrared spectroscopies. The solution properties of the complex were investigated by H-1 NMR spectroscopy. The results of NMR indicate that the complex has higher symmetry in solution than in the solid state. (C) 1999 Elsevier Science S.A. All rights reserved.
• The double helical binuclear cooper complex of 6,6⁗ dimethyl-4′, 4‴ diphenyl-quinquepyridine and monohelical cadmium complex of 6,6⁗-dimethylquinquepyridine. Syntheses, crystal and molecular structure of [Cu2 (L2)2] [ClO4]3 · 2CH3CN and [CdL1] [ClO4]2
  作者：Wenning Dai、Hongwen Hu、Xudong Wei、Shimin Zhu、Defen Wang、Kaibei Yu、N. Kent Dalley、Xiaolan Kou

  DOI：10.1016/s0277-5387(96)00511-6

  日期：1997.4

  The binuclear copper complex of 6,6''''-dimethyl-4',4'''-diphenylquinquepyridine L(2) and the mononuclear cadmium complex of 6,6''''-dimethyl-quinquepyridine L(1) have been prepared by the reaction of L(2) with Cu(ClO4)(2) . 6H(2)O and L(1) with Cd(ClO4)(2) . 2H(2)O, respectively. These complexes were characterized by elemental analysis, IR, H-1 NMR and fast atom bombardment MS spectra. X-ray crystallographic measurement reveals that a Cu-I Cu-II mixed valence state copper complex is obtained, in which two ligand molecules self-organized around the Cu-I and Cu-II ions to form a double helical configuration. The cadmium complex is mononuclear, has a highly symmetrical configuration and may be regarded as a monohelical compound. (C) 1997 Elsevier Science Ltd.
• Fu, Youjun; Zhou, Zhongyun; Dai, Wenning, Journal of the Chemical Society. Chemical communications
  作者：Fu, Youjun、Zhou, Zhongyun、Dai, Wenning、Wang, Defen、Mak, Thomas C. W.、et al.

  DOI：——

  日期：——
• Fu, Youjun; Sun, Jie; Li, Qi, Journal of the Chemical Society, Dalton Transactions
  作者：Fu, Youjun、Sun, Jie、Li, Qi、Chen. Yu、Dai, Wenning、et al.

  DOI：——

  日期：——