4,4'-(6-methylquinoxaline-2,3-diyl)bis(N,N-diphenylaniline)

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,4'-(6-methylquinoxaline-2,3-diyl)bis(N,N-diphenylaniline)
• 英文别名: 4-[6-methyl-3-[4-(N-phenylanilino)phenyl]quinoxalin-2-yl]-N,N-diphenylaniline
• 化学式: C₄₅H₃₄N₄
• 分子量: 630.792
• InChiKey: NNBQDWGSVAQSMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.4
• 重原子数：
  49
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  32.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,2-bis(4-(diphenylamino)phenyl)ethane-1,2-dione 、 3,4-二氨基甲苯 以 甲醇 为溶剂， 以73%的产率得到4,4'-(6-methylquinoxaline-2,3-diyl)bis(N,N-diphenylaniline)
  参考文献：
  名称：

  2, 3-二苯基喹喔啉-6-甲醛和 4, 4'-(6-methylquinoxaline-2,3-diyl)bis(N,N-diphenylaniline) 的新型喹喔啉衍生物：合成、结构、DFT 计算、分子对接，抗菌、抗氧化和抗癌研究

  摘要：

  使用直接缩合方法合成了 2, 3-二苯基喹喔啉-6-甲醛(DPQC)和 4, 4'-(6-甲基喹喔啉-2,3-二基)双(N,N-二苯基苯胺) (MDBD)的喹喔啉衍生物，并通过实验和从头算密度泛函理论 (DFT) 理论方法在 B3LYP 级别对各种光谱分析进行表征，其中 6–311++G(d,p) 基组用于不同的光谱分析，其中包括 UV-可见光、傅里叶变换红外光谱 (FTIR) 和1 H 和13C 核磁共振 (NMR) 化学位移。此外，对于这些标题分子，利用非线性光学 (NLO) 计算一阶超极化 (β) 并进行了穆利根种群分析。对这些喹喔啉衍生物进行了 ESI-质谱分析。在这项研究中，测试了 DPQC 和 MDBD 的标题分子的体外抗菌、抗氧化和抗癌特性，这些特性表现出增强的生物活性。特别是，标题分子 MDBD 在 125 µg/mL 的最低浓度下增强了对人肝癌 (HepG2) 细胞系的抗癌活性，以及​​在

  DOI：

  10.1016/j.molstruc.2021.131418

文献信息

• Quinoxaline Derivative, and Organic Semiconductor Device, Electric Field Light Emitting Device, and Electronic Device Which Have the Same
  申请人：Shitagaki Satoko

  公开号：US20100069636A1

  公开（公告）日：2010-03-18

  Target is to provide an organic compound material having a bipolar character. A quinoxaline derivative represented by a general formula (1) is provided. In the formula, R 1 -R 12 each independently represents a hydrogen atom, a halogen atom, a lower alkyl group, an alkoxy group, an acyl group, a nitro group, a cyano group, an amino group, a dialkylamino group, a diarylamino group, a vinyl group, an aryl group, or a heterocyclic residue group. R 9 and R 10 , R 10 and R 11 , and R 11 and R 12 are each independent or respectively mutually bonded to form an aromatic ring. Ar 1 -Ar 4 each independently represents an aryl group or a heterocyclic residue group. Ar 1 , Ar 2 , Ar 3 and Ar 4 are each independent or Ar l and Ar 2 , and Ar 3 and Ar 4 are respectively mutually bonded directly, or Ar 1 and Ar 3 , and Ar 3 and Ar 4 are bonded via oxygen (O), sulfur (S) or a carbonyl group.
• Quinoxaline Derivative, and Organic Semiconductor Device, Electric Field Light Emitting Device, and Electronic Device Which have the Same
  申请人：SHITAGAKI Satoko

  公开号：US20120286257A1

  公开（公告）日：2012-11-15

  Target is to provide an organic compound material having a bipolar character. A quinoxaline derivative represented by a general formula (1) is provided. In the formula, R 1 -R 12 each independently represents a hydrogen atom, a halogen atom, a lower alkyl group, an alkoxy group, an acyl group, a nitro group, a cyano group, an amino group, a dialkylamino group, a diarylamino group, a vinyl group, an aryl group, or a heterocyclic residue group. R 9 and R 10 , R 10 and R 11 , and R 11 and R 12 are each independent or respectively mutually bonded to form an aromatic ring. Ar 1 -Ar 4 each independently represents an aryl group or a heterocyclic residue group. Ar 1 , Ar 2 , Ar 3 and Ar 4 are each independent or Ar 1 and Ar 2 , and Ar 3 and Ar 4 are respectively mutually bonded directly, or Ar 1 and Ar 3 , and Ar 3 and Ar 4 are bonded via oxygen (O), sulfur (S) or a carbonyl group.
• US7601435B2
  申请人：——

  公开号：US7601435B2

  公开（公告）日：2009-10-13
• US8231984B2
  申请人：——

  公开号：US8231984B2

  公开（公告）日：2012-07-31
• US8758905B2
  申请人：——

  公开号：US8758905B2

  公开（公告）日：2014-06-24