bis(bis(methoxycarbimido)aminato)copper(II) | 29625-53-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 甲亚胺酸及其衍生物
• 英文名称: bis(bis(methoxycarbimido)aminato)copper(II)
• 英文别名: bis(di(methoxycarbimido)aminato)copper(II)；copper;[(Z)-C-methoxy-N-(C-methoxycarbonimidoyl)carbonimidoyl]azanide
• CAS: 29625-53-4
• 化学式: C₈H₁₆CuN₆O₄
• 分子量: 323.799
• InChiKey: SLLPFVBUWRDRSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.24
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  111
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one solvate 以 neat (no solvent, solid phase) 为溶剂， 生成 bis(bis(methoxycarbimido)aminato)copper(II)
  参考文献：
  名称：

  Bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one disolvate

  摘要：

  The title compound, [Cu(C(4)H(8)N(3)O(2))(2)]center dot 2C(5)H(9)NO, consists of a neutral copper complex, in which the Cu II centre coordinates to two bis(methoxycarbimido) aminate ligands, solvated by two molecules of 1-methylpyrrolidin-2-one. The complex is planar and centrosymmetric, with the Cu II centre occupying a crystallographic inversion centre and adopting approximately square-planar geometry. N-H center dot center dot center dot O hydrogen-bonding interactions exist between the amine NH groups of the ligands and the O atoms of the 1-methylpyrrolidin-2-one molecules. The associated units pack to form sheets.

  DOI：

  10.1107/s0108270109048252

文献信息

• The crucial role of chelate-chelate stacking interactions in the crystal structure of a square planar copper(II) complex
  作者：Subrata Jana、Samim Khan、Antonio Bauzá、Antonio Frontera、Shouvik Chattopadhyay

  DOI：10.1016/j.molstruc.2016.07.062

  日期：2017.1

  Abstract A square planar copper(II) complex has been synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction study. The X-ray structure of the complex is used to analyze the crucial role of the π-interactions in the solid state. The complex also shows significant hydrogen-bonding interactions. Moreover, we have evaluated energetically both interactions

  摘要 合成了一种方形平面铜(II)配合物，并通过元素分析、红外光谱和单晶X射线衍射研究对其进行了表征。配合物的 X 射线结构用于分析 π 相互作用在固态中的关键作用。该复合物还显示出显着的氢键相互作用。此外，我们通过高级 DFT 计算 (BP86-D3/def2-TZVP) 对两种相互作用进行了积极评估，并使用巴德的“分子中原子”理论对它们进行了表征。
• Rational Design of a Ferromagnetic Trinuclear Copper( <scp>II</scp> ) Complex with a Novel in‐situ Synthesised Metalloligand
  作者：Ming‐Liang Tong、Yin‐Miao Wu、Ye‐Xiang Tong、Xiao‐Ming Chen、Ho‐Chol Chang、Susumu Kitagawa

  DOI：10.1002/ejic.200300197

  日期：2003.7

  An interesting ferromagnetic linear trinuclear copper(II) compound containing an in-situ synthesised functional ligand has been rationally obtained and crystallographically characterised, confirming a new route to magnetic polynuclear clusters. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)

  一种有趣的铁磁线性三核铜 (II) 化合物含有原位合成的功能配体，已被合理地获得并进行晶体学表征，证实了一条通往磁性多核簇的新途径。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)
• Example of square planar copper(II) biuret complex: crystal structure, DNA and protein binding activity and molecular docking study
  作者：Niladri Biswas、Ankur Chaudhuri、Sibani Chakraborty、Chirantan Roy Choudhury

  DOI：10.1080/24701556.2019.1572623

  日期：2018.10.3

  interaction of metal complex (1) with CT-DNA. From all the study, it is clear that complex 1 has significant binding ability with CT-DNA and biologically active protein molecules like BSA as well as HSA. High value of intrinsic binding constant suggests classical intercalative binding modes and this intercalative binding modes were also verified by its quenching phenomenon of 1 with both BSA and HSA.

  已经合成了缩二脲配体的一种单核Cu（II）络合物Cu（L）2（1），并通过光谱学和单晶X射线衍射研究对其进行了表征。通过UV-Vis，荧光光谱法研究了1与CT-DNA，BSA和HSA（牛血清白蛋白和人血清白蛋白）的相互作用。还进行了理论分子对接研究，以研究金属络合物（1）与CT-DNA的相互作用。从所有研究中，很明显，复杂1与CT-DNA和具有生物活性的蛋白质分子（如BSA和HSA）具有显着的结合能力。内在结合常数的高值表明经典的插入结合模式，并且该插入结合模式也通过其在BSA和HSA中的1猝灭现象得到验证。
• Boca, Roman; Hvastijova, Maria; Kozisek, Jozef, Inorganic Chemistry, 1996, vol. 35, # 16, p. 4794 - 4797
  作者：Boca, Roman、Hvastijova, Maria、Kozisek, Jozef、Valko, Marian

  DOI：——

  日期：——
• Bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one disolvate
  作者：Ann M. Chippindale、Edward J. Bilbé、Simon J. Hibble

  DOI：10.1107/s0108270109048252

  日期：2009.12.15

  The title compound, [Cu(C(4)H(8)N(3)O(2))(2)]center dot 2C(5)H(9)NO, consists of a neutral copper complex, in which the Cu II centre coordinates to two bis(methoxycarbimido) aminate ligands, solvated by two molecules of 1-methylpyrrolidin-2-one. The complex is planar and centrosymmetric, with the Cu II centre occupying a crystallographic inversion centre and adopting approximately square-planar geometry. N-H center dot center dot center dot O hydrogen-bonding interactions exist between the amine NH groups of the ligands and the O atoms of the 1-methylpyrrolidin-2-one molecules. The associated units pack to form sheets.