1,1,4,7,7-penta(benzimidazol-2-ylmethyl)-1,4,7-triazaheptane | 81238-40-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1,1,4,7,7-penta(benzimidazol-2-ylmethyl)-1,4,7-triazaheptane
• 英文别名: 1,1,4,7,7-pentakis-(1H-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane；N,N,N',N',N'''-pentakis(benzimidazol-2-yl-methyl)diethylenetriamine；N,N,N',N'',N''-pentabenzimidazolylmethyl diethylene triamine；1,1,4,7,7-pentakis(benzimidazol-2-ylmethyl)-1,4,7-triazaheptane；N,N',N'-tris(1H-benzimidazol-2-ylmethyl)-N-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethyl]ethane-1,2-diamine
• CAS: 81238-40-6
• 化学式: C₄₄H₄₃N₁₃
• 分子量: 753.913
• InChiKey: ZVZPXBOMKKNKIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  57
• 可旋转键数：
  16
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  153
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1,1,4,7,7-penta(benzimidazol-2-ylmethyl)-1,4,7-triazaheptane 、 copper(ll) bromide 在 H₂O 作用下， 以 乙醇 为溶剂， 以75%的产率得到[Cu2(N,N,N',N',N''-pentakis(benzimidazol-2-ylmethyl)diethylenetriamine)Br3]Br*7H2O
  参考文献：
  名称：

  Nohria; Gupta; Mathur, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2001, vol. 40, # 3, p. 316 - 319

  摘要：

  DOI：
• 作为产物：
  描述：

  二乙烯三胺五醋酸 、 邻苯二胺 反应 3.0h， 生成 1,1,4,7,7-penta(benzimidazol-2-ylmethyl)-1,4,7-triazaheptane
  参考文献：
  名称：

  一种新型的含咪唑的八齿配体，能够结合两个金属离子；1,1,4,7,7-戊（苯并咪唑-2-基甲基）-1,4,7-三氮杂庚烷的双核ZnCl 2加合物的X射线结构

  摘要：

  合成了新的配体1、1、4、7、7-五（苯并咪唑-2-基甲基）-1、4、7-三氮杂庚烷的双核Cu II和Zn II化合物；Zn化合物的X射线结构表明，一个Zn原子与一个Cl和五个N原子六配位，而第二个Zn原子与三个N和两个Cl原子五配位。

  DOI：

  10.1039/c39810001124

文献信息

• Structural Changes in CuII Complexes of Potential Octadentate Ligands by Coordination with Carboxylate/Carboxylic Acid: DFT, TD-DFT, and Experimental Studies
  作者：Enrique Montiel、Julian Cruz、Narayanan Jayanthi、Sylvain Bernés、Thangarasu Pandiyan

  DOI：10.1071/ch09555

  日期：——

  The structural and spectroscopic studies of N,N,N′,N′,N′-pentakis-(benzimidazol-2-yl-methyl)diethylenetriamine (L1) and N,N,N′,N′-tetrakis-(benzimidazol-2-yl-methyl)-N′-(carboxylmethyl)diethylenetriamine (L2H) and [CuL1]2+, [CuL2H]2+, and [CuL2]+ were carried out by density functional theory (DFT) and time-dependant (TD)-DFT techniques. The results show that a geometrical change occurs when carboxylate/carboxylic acid coordinates with the metal ion. For example, the ligand L2H forms an octahedral geometry with CuII and in the structure, four nitrogens (N3, N13, N44, N47) are equatorially coordinated with the metal ion, and atoms O50 (–COOH) and N41, which are weakly bonded at the axial positions, are in competition in the formation of an axial bond with CuII; however, for the ligand L2, only a square pyramidal (SP) geometry results with CuII because of the formation of a strong axial bond by O50 (–COO–) with CuII, which dictates non-bonding at its trans position. Molecular orbital analysis proves that both HOMO and HOMO – 1 are localized over the carboxylate ion that favours a strong axial bond with the metal ion; thus, the SP geometry results in the X-ray structure of [CuL2]ClO4. Furthermore, for the complexes, since the electronic spectroscopic bands were unseparated in the spectra, the TD-DFT was used to identify the bands.

  N,N,N′,N′,N′-pentakis-(benzimidazol-2-yl-methyl)diethylenetriamine (L1) 和 N,N,N′、和[CuL1]2+、[CuL2H]2+ 和[CuL2]+ 的关系进行了研究。研究采用密度泛函理论（DFT）和时间相关（TD）-DFT 技术。结果表明，当羧基/羧酸与金属离子配位时，会发生几何变化。例如，配体 L2H 与 CuII 形成八面体几何结构，在该结构中，四个硝基（N3、N13、N44、N47）与金属离子呈等轴配位，而在轴向位置呈弱键合的原子 O50 (-COOH) 和 N41 在与 CuII 形成轴键时处于竞争状态；然而，对于配体 L2，由于 O50（-COO-）与 CuII 形成强轴向键，决定了其反式位置不成键，因此与 CuII 只能形成正方形金字塔（SP）几何结构。分子轨道分析表明，HOMO 和 HOMO - 1 都位于羧酸根离子上，有利于与金属离子形成强轴键；因此，[CuL2]ClO4 的 X 射线结构是 SP 几何结构。此外，对于这些配合物，由于光谱中的电子谱带未分离，因此采用了 TD-DFT 来识别谱带。
• A novel bridged asymmetric binuclear manganese(II) complex with DTPB [DTPB is 1,1,4,7,7-pentakis(1<i>H</i>-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane]
  作者：Xu-Xiu Yan、Li-Ping Lu、Miao-Li Zhu

  DOI：10.1107/s0108270104007668

  日期：2004.5.15

  The crystal structure of the title compound, tetrachloro[mu-1,1,4,7,7-pentakis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane] dimanganese(II) methanol pentasolvate tetrahydrate, [Mn2Cl4(C44H43N13)] . 5CH(4)O . 4H(2)O, contains an asymmetric dinuclear Mn-II - DTPB [DTPB is 1,1,4,7,7-pentakis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazaheptane] complex with an intra-ligand bridging group (- NCH2CH2N-), as well as several solvate molecules ( methanol and water). Both Mn-II cations have similar distorted octahedral coordination geometries. One Mn-II cation is coordinated by a Cl- anion and five N atoms from the ligand, and the other is coordinated by three Cl- anions and three N atoms of the same ligand. The Mn...Mn distance is 7.94 Angstrom. A Cl...H-O...H-O...H-N hydrogen-bond chain is also observed, connecting the two parts of the complex.
• Synthesis and crystal structure of a novel dinuclear complex of cobalt(II) with a new benzimidazole-containing azacycle ligand
  作者：Luqin Yang、Shiping Yan、Genglin Wang、Honggen Wang、Ruji Wang、Xinkan Yao

  DOI：10.1016/0277-5387(95)00039-u

  日期：1995.8

  A novel dicobalt(II) complex Co(2)Cl(4)L(2) . C2H5OH was obtained, where L is [4'-(2 ''-methylene-benzimidazole-yl) -1',4'-dinitrogencyclohexane](1,2)-benzimidazole, a new aza-cycle ligand. The single crystal structure of the complex was determined by X-ray diffraction. Two nitrogen and two chloride atoms are around each cobalt with tetrahedral geometry. Each L bonds two cobalt atoms through its two benzimidazole groups.
• Dinuclear Copper(II) Complexes of a Polybenzimidazole Ligand: Their Structures and Inductive Roles in DNA Condensation
  作者：Xianggao Meng、Liang Liu、Chunshan Zhou、Li Wang、Changlin Liu

  DOI：10.1021/ic800532q

  日期：2008.8.4

  The structures of two dinuclear Cu(II) complexes of dtpb were determined. They are shown to be capable of inducing DNA condensation into nanometer- and micrometer-scale particles under neutral conditions.
• Nohria; Gupta; Mathur, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2001, vol. 40, # 3, p. 316 - 319
  作者：Nohria、Gupta、Mathur

  DOI：——

  日期：——