2,8,14-trimesitylhexabenzo[bc,ef,hi,kl,no,qr]coronene | 1374751-55-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 2,8,14-trimesitylhexabenzo[bc,ef,hi,kl,no,qr]coronene
• 英文别名: 6,20,34-Tris(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaene；6,20,34-tris(2,4,6-trimethylphenyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaene
• CAS: 1374751-55-9
• 化学式: C₆₉H₄₈
• 分子量: 877.14
• InChiKey: KQCAOVVXRRNLTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21
• 重原子数：
  69
• 可旋转键数：
  3
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2,8,14-trimesitylhexabenzo[bc,ef,hi,kl,no,qr]coronene 、 N,N',N''-tris[2,6-bis(3,5-di-tert-butylphenyl)phenyl]triphenaleno[1,2,3-bc:1',2',3'-hi:1'',2'',3''-no]coronene-1,24:8,9:16,17-tris(dicarboximide) 以 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Fluorescence Enhancement by Supramolecular Sequestration of a C₅₄-Nanographene Trisimide by Hexabenzocoronene

  摘要：

  DOI：

  10.1021/jacs.2c00142
• 作为产物：
  描述：

  1,3,5-tri(3'-chlorobiphen-2-yl)benzene 在 iron(III) chloride 、 bis(acetylacetonate)nickel(II) 、 magnesium 、 lithium chloride 、 1,3-双(2,6-二异丙基苯基)氯化咪唑鎓 作用下， 以 四氢呋喃 、 硝基甲烷 、 乙醇 、 二氯甲烷 为溶剂， 反应 27.0h， 生成 2,8,14-trimesitylhexabenzo[bc,ef,hi,kl,no,qr]coronene
  参考文献：
  名称：

  Synthesis of Oxygen-Substituted Hexa-peri-hexabenzocoronenes through Ir-Catalyzed Direct Borylation

  摘要：

  Direct C-H borylation of hexa-peri-hexabenzocoronenes (HBCs) has been achieved under iridium catalysis, which allows efficient synthesis of hydroxy-substituted HBCs by oxidation of the boryl groups. Further oxidation of dihydroxy HBC with phenyliodine bis(trifluoroacetate) (PIFA) afforded tetraoxo-substituted HBC without any regioisomers, which can be considered as a pi-extended quinone.

  DOI：

  10.1021/ol300743f

文献信息

• A Three-Dimensional Capsule-like Carbon Nanocage as a Segment Model of Capped Zigzag [12,0] Carbon Nanotubes: Synthesis, Characterization, and Complexation with C₇₀
  作者：Shengsheng Cui、Guilin Zhuang、Dapeng Lu、Qiang Huang、Hongxing Jia、Ya Wang、Shangfeng Yang、Pingwu Du

  DOI：10.1002/anie.201804031

  日期：2018.7.20

  Herein we report the synthesis and photophysical and supramolecular properties of a novel three‐dimensional capsule‐like hexa‐peri‐hexabenzocoronene (HBC)‐containing carbon nanocage, tripodal‐[2]HBC, which is the first synthetic model of capped zigzag [12,0] carbon nanotubes (CNTs). Tripodal‐[2]HBC was synthesized by the palladium‐catalyzed coupling of triboryl hexabenzocoronene and L‐shaped cyclohexane

  本文我们报告的合成和新型三维胶囊状六的光物理和超分子性质围-hexabenzocoronene（HBC）含碳纳米笼，tripodal- [2] HBC，这是封端的Z字形的第一合成模型[12 ，0]碳纳米管（CNT）。三脚架[2] HBC的合成是通过钯催化的三硼烷基六苯并并戊烯与L形环己烷单元的偶联，然后是镍介导的C-Br / C-Br偶联以及随后环己烷部分的芳构化。通过UV / Vis和荧光光谱进一步研究了三脚架[2] HBC的物理性质及其与C 70的超分子宿主-客体相互作用。理论计算表明，三脚架[2] HBC的应变能高达55.2 kcal mol。-1。
• Synthesis of Oxygen-Substituted Hexa-<i>peri</i>-hexabenzocoronenes through Ir-Catalyzed Direct Borylation
  作者：Ryuichi Yamaguchi、Satoru Hiroto、Hiroshi Shinokubo

  DOI：10.1021/ol300743f

  日期：2012.5.18

  Direct C-H borylation of hexa-peri-hexabenzocoronenes (HBCs) has been achieved under iridium catalysis, which allows efficient synthesis of hydroxy-substituted HBCs by oxidation of the boryl groups. Further oxidation of dihydroxy HBC with phenyliodine bis(trifluoroacetate) (PIFA) afforded tetraoxo-substituted HBC without any regioisomers, which can be considered as a pi-extended quinone.
• Fluorescence Enhancement by Supramolecular Sequestration of a C₅₄-Nanographene Trisimide by Hexabenzocoronene
  作者：Bartłomiej Pigulski、Kazutaka Shoyama、Meng-Jia Sun、Frank Würthner

  DOI：10.1021/jacs.2c00142

  日期：2022.4.6