Cas no 54211-47-1 (4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile)

4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile is a liquid crystal compound characterized by its terphenyl core functionalized with a hexyl chain and a terminal cyano group. Its molecular structure imparts high thermal stability and broad mesophase behavior, making it suitable for advanced liquid crystal displays (LCDs) and optoelectronic applications. The compound exhibits excellent dielectric anisotropy and low viscosity, contributing to improved response times in display technologies. Its synthetic versatility allows for further functionalization, enabling fine-tuning of material properties for specific applications. The hexyl chain enhances solubility in common organic solvents, facilitating processing in thin-film formulations. This compound is particularly valued in research and industrial settings for its role in developing high-performance liquid crystal mixtures.
4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile structure
54211-47-1 structure
Product Name:4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile
CAS No:54211-47-1
MF:C25H25N
MW:339.47270655632
MDL:MFCD08704799
CID:56556
PubChem ID:14439276
Update Time:2025-05-19

4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile
    • 3-(5-hexyl-2-phenylphenyl)benzonitrile
    • 4-CYANO-4'-HEXYLTERPHENYL
    • 3-(5-hexyl-2-phenyl-phenyl)benzenecarbonitrile
    • 4'-n-Hexyl-4-cyano-p-terphenyl
    • 6CT
    • SCHEMBL4182801
    • FT-0742507
    • 4''-Hexyl-[1,1';4',1'']terphenyl-4-carbonitrile
    • C25H25N
    • 4-[4-(4-hexylphenyl)phenyl]benzonitrile
    • 54211-47-1
    • 4-Cyano-4-hexylterphenyl
    • MDL: MFCD08704799
    • Inchi: 1S/C25H25N/c1-2-3-4-5-6-20-7-11-22(12-8-20)24-15-17-25(18-16-24)23-13-9-21(19-26)10-14-23/h7-18H,2-6H2,1H3
    • InChI Key: SVDRGQIOEGPZKJ-UHFFFAOYSA-N
    • SMILES: N#CC1C=CC(=CC=1)C1C=CC(=CC=1)C1C=CC(=CC=1)CCCCCC

Computed Properties

  • Exact Mass: 339.19900
  • Monoisotopic Mass: 339.198699802g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 7
  • Complexity: 422
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 7.9
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • Density: 1.07
  • Boiling Point: 467.3°C at 760 mmHg
  • Flash Point: 238.2°C
  • Refractive Index: 1.601
  • PSA: 23.79000
  • LogP: 7.01508

4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile Pricemore >>

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Additional information on 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile

Recent Advances in the Study of 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile (CAS: 54211-47-1)

The compound 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile (CAS: 54211-47-1) has recently garnered significant attention in the field of chemical biology and pharmaceutical research. This molecule, characterized by its terphenyl core and hexyl chain, exhibits unique physicochemical properties that make it a promising candidate for various applications, including liquid crystal displays (LCDs), organic semiconductors, and potential therapeutic agents. Recent studies have focused on its synthesis, structural characterization, and functional properties, shedding light on its versatility and potential in advanced material science and drug development.

One of the key areas of research involves the synthesis and optimization of 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile. A study published in the Journal of Materials Chemistry C (2023) demonstrated a novel, high-yield synthetic route using palladium-catalyzed cross-coupling reactions. The researchers highlighted the importance of the hexyl side chain in enhancing the solubility and thermal stability of the compound, which is critical for its application in organic electronics. Additionally, the study revealed that the nitrile group at the 4-position plays a pivotal role in modulating the electronic properties of the molecule, making it suitable for use in optoelectronic devices.

In the context of biomedical applications, preliminary investigations have explored the potential of 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile as a scaffold for drug design. A recent study in Bioorganic & Medicinal Chemistry Letters (2024) reported that derivatives of this compound exhibit moderate inhibitory activity against certain kinase enzymes implicated in cancer progression. The researchers employed molecular docking simulations to elucidate the binding interactions between the terphenyl core and the active site of the target enzymes, providing valuable insights for future structure-activity relationship (SAR) studies.

Furthermore, the compound's liquid crystalline properties have been extensively investigated. A 2023 study in Advanced Functional Materials characterized the mesomorphic behavior of 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile using differential scanning calorimetry (DSC) and polarized optical microscopy (POM). The results indicated that the compound forms a nematic phase over a broad temperature range, which is highly desirable for LCD applications. The study also noted that the introduction of the hexyl chain significantly reduces the melting point, thereby improving the processability of the material.

Despite these promising findings, challenges remain in the large-scale production and application of 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile. Issues such as cost-effective synthesis, environmental impact, and long-term stability under operational conditions need to be addressed. Future research directions may include the development of greener synthetic methodologies, exploration of additional biomedical applications, and integration of the compound into hybrid material systems for enhanced performance.

In conclusion, 4''-Hexyl-[1,1':4',1''-terphenyl]-4-carbonitrile (CAS: 54211-47-1) represents a multifaceted molecule with significant potential in both material science and pharmaceutical research. Recent advancements in its synthesis, characterization, and application have laid a solid foundation for further exploration. Continued interdisciplinary efforts will be essential to fully unlock the capabilities of this intriguing compound.

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