Cas no 226714-40-5 (1,3,5-Tri(5-pyrimidinyl)benzene)

1,3,5-Tri(5-pyrimidinyl)benzene is a heterocyclic aromatic compound featuring a central benzene core symmetrically substituted with three pyrimidine rings at the 1, 3, and 5 positions. This structure imparts high thermal stability, rigid planar geometry, and strong π-conjugation, making it suitable for applications in organic electronics, such as organic light-emitting diodes (OLEDs) and photovoltaic devices. Its extended aromatic system facilitates efficient charge transport, while the nitrogen-rich pyrimidine units enhance coordination capabilities with metal centers, useful in supramolecular chemistry and catalysis. The compound's well-defined symmetry and synthetic versatility further enable precise modifications for tailored material properties.

1,3,5-Tri(5-pyrimidinyl)benzene structure

226714-40-5 structure

Product Name:1,3,5-Tri(5-pyrimidinyl)benzene

CAS No:226714-40-5

MF:C₁₈H₁₂N₆

MW:312.328082084656

CID:2836682

Update Time:2025-05-20

1,3,5-Tri(5-pyrimidinyl)benzene Chemical and Physical Properties

Names and Identifiers

- 5-[3,5-di(pyrimidin-5-yl)phenyl]pyrimidine
- 1,3,5-tri(pyrimidin-5-yl) benzene
- Pyrimidine, 5,5',5''-(1,3,5-benzenetriyl)tris-
- 1,3,5-Tri(5-pyrimidinyl)benzene
- 5,5',5''-(Benzene-1,3,5-triyl)tripyrimidine
- Inchi： 1S/C18H12N6/c1-13(16-4-19-10-20-5-16)2-15(18-8-23-12-24-9-18)3-14(1)17-6-21-11-22-7-17/h1-12H
- InChI Key： KEWJQPKSAWYDNQ-UHFFFAOYSA-N
- SMILES： N1C=NC=C(C=1)C1C=C(C2=CN=CN=C2)C=C(C2=CN=CN=C2)C=1

Computed Properties

Exact Mass: 312.112344g/mol
Monoisotopic Mass: 312.112344g/mol
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Heavy Atom Count: 24
Rotatable Bond Count: 3
Complexity: 305
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: 1.6
Topological Polar Surface Area: 77.3
Molecular Weight: 312.3g/mol

1,3,5-Tri(5-pyrimidinyl)benzene Pricemore >>

Related Categories	No.	Product Name	Cas No.	Purity	Specification	Price	update time	Inquiry
SHANG HAI KAI SHU HUA XUE Technology Co., Ltd.	ML424609-1g	1,3,5-Tri(5-pyrimidinyl)benzene	226714-40-5	95%	1g	￥2400	2023-11-08
SHANG HAI KAI SHU HUA XUE Technology Co., Ltd.	ML424609-500mg	1,3,5-Tri(5-pyrimidinyl)benzene	226714-40-5	95%	500mg	￥1500	2023-11-08

1,3,5-Tri(5-pyrimidinyl)benzene Suppliers

Suzhou Senfeida Chemical Co., Ltd

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(CAS:226714-40-5)1,3,5-tri(pyrimidin-5-yl) benzene

Order Number:sfd3360

Stock Status:in Stock

Quantity:200kg

Purity:99.9%

Pricing Information Last Updated:Friday, 19 July 2024 14:33

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Additional information on 1,3,5-Tri(5-pyrimidinyl)benzene

Comprehensive Overview of 1,3,5-Tri(5-pyrimidinyl)benzene (CAS No. 226714-40-5): Properties, Applications, and Research Trends

1,3,5-Tri(5-pyrimidinyl)benzene (CAS No. 226714-40-5) is a highly specialized organic compound that has garnered significant attention in recent years due to its unique structural properties and potential applications in advanced materials science. This triazine-based derivative features a central benzene ring symmetrically substituted with three pyrimidine moieties, making it an intriguing building block for supramolecular chemistry, coordination polymers, and organic electronics. Researchers have particularly focused on its ability to form π-conjugated systems, which are crucial for developing next-generation optoelectronic materials.

The compound's molecular architecture lends itself to diverse applications, including metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), where its rigid, planar structure facilitates the creation of porous materials with tunable properties. Recent studies published in journals like Journal of the American Chemical Society highlight its utility in designing photocatalytic systems for energy conversion, addressing growing interest in sustainable chemistry solutions. The electron-deficient pyrimidine rings enhance intermolecular interactions, making this compound valuable for molecular recognition applications in sensor technologies.

From a synthetic chemistry perspective, 1,3,5-Tri(5-pyrimidinyl)benzene serves as a versatile precursor for heterocyclic compounds. Its preparation typically involves palladium-catalyzed cross-coupling reactions, with optimization of reaction conditions being a frequent topic in organic synthesis forums. Analytical characterization techniques such as X-ray crystallography and NMR spectroscopy confirm its high purity and structural integrity, which are critical for research applications. The compound's thermal stability (decomposition temperature >300°C) makes it suitable for high-temperature material processing.

In the context of current research trends, this compound aligns with several hot topics in materials science, including the development of organic semiconductors for flexible electronics and energy storage materials for next-generation batteries. Its potential in photon upconversion systems has been explored in recent ACS Applied Materials & Interfaces publications, responding to the increasing demand for efficient light-harvesting materials. Computational studies utilizing density functional theory (DFT) have provided insights into its electronic structure, revealing promising charge transport properties.

The commercial availability of 1,3,5-Tri(5-pyrimidinyl)benzene (CAS No. 226714-40-5) through specialty chemical suppliers has facilitated its adoption in academic and industrial research. Proper handling requires standard laboratory precautions, with material safety data sheets (MSDS) recommending storage in anhydrous conditions due to its moderate sensitivity to moisture. As research continues to uncover new applications, this compound remains at the forefront of functional material design, particularly in emerging fields like molecular electronics and artificial photosynthesis systems.

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