≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 7 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC(=CC=C1C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C(=O)O |
|---|---|
| IUPAC Name | 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid |
| InChIKey | HVCDAMXLLUJLQZ-UHFFFAOYSA-N |
| INCHI | 1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52) |
| Isomeric SMILES | C1=CC(=CC=C1C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C(=O)O |
| PubChem CID | 90005588 |
| Molecular Weight | 682.67 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Pyrenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrenes |
| Alternative Parents | Phenylnaphthalenes Phenanthrenes and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Pyrene - Phenylnaphthalene - Phenanthrene - Naphthalene - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
| External Descriptors | Not available |
| Molecular Weight | 682.700 g/mol |
|---|---|
| XLogP3 | 9.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 682.163 Da |
| Monoisotopic Mass | 682.163 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Complexity | 1120.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Xinying Gong, Linyan Xu, Siming Huang, Xiaoxue Kou, Shu Lin, Guosheng Chen, Gangfeng Ouyang. (2022) Application of the NU-1000 coated SPME fiber on analysis of trace organochlorine pesticides in water. ANALYTICA CHIMICA ACTA, [PMID:35701037] [10.1016/j.aca.2022.339982] |
| 2. Lijun Liu, Luyang Zuo, Xuejing Zhai, Xiangping Xiao, Huitao Fan, Bo Li, Liya Wang. (2024) A novel hexagonal prism of Zr-based MOF@ZnIn2S4 core−shell nanorod as an efficient photocatalyst for hydrogen evolution. APPLIED CATALYSIS B-ENVIRONMENTAL, [PMID:] [10.1016/j.apcatb.2024.124686] |
| 3. Wenwen Wang, Xin Jiang, Junyi Huang, Yuchan Ma, Jiaxin Xian, Zhifeng Fu, Yuting Zhao, Hui Ouyang. (2025) Pyrene-doped ZIF-8 possesses high fluorescent quantum yield for sensitive ratiometric immunoassay. MICROCHEMICAL JOURNAL, [PMID:] [10.1016/j.microc.2025.115216] |
| 4. Gege Zhu, Li Qi, Bing Niu, Qi Zhang, Qin Chen, Dan Zhong, Xiaodong Sun. (2026) L-Cys-functionalized Zr-based MOF NU-1000: Fabrication and application as chiral stationary phase in open tubular capillary electrochromatography for chiral separation. JOURNAL OF CHROMATOGRAPHY A, [PMID:41570433] [10.1016/j.chroma.2026.466716] |
| 5. Xiong Huiwen, Zhu Chenxin, Ashraf Ghazala, Guo Xiaopeng, Liu Lin, Wang Haonan, Chen Hui, Weng Wenhao, Shen Huali, Kong Jilie, Fang Xueen. (2026) In situ electrochemiluminescence microneedle device for real-time biomarker monitoring in vivo. Nature Communications, [PMID:] [10.1038/s41467-026-70686-8] |
| 6. Runzi Zhang, Shunbi Xie, Xiaoyu Yang, Wanyi Xiong, Yi He. (2026) Target-Induced DNA Nanodevice as Efficient Signal Amplification Strategy Coupled with a Regenerable SERS Substrate HOF@Au for Ultrasensitive Detection of Roxithromycin. ANALYTICAL CHEMISTRY, [PMID:] [10.1021/acs.analchem.6c00885] |
| 7. Xiaojiao Du, Quan Wang, Tiantian Wang, Jiaxing Xu, Ding Jiang, Qianjun Wang, Bing Zhang. (2026) Synergistic oriented charge transfer and photo-thermal self-enhancement strategy for high-performance self-powered photoelectrochemical sensing of microcystin-RR based on hydrogen-bonded organic framework/AgIn5S8 S-scheme heterojunctions. SENSORS AND ACTUATORS B-CHEMICAL, [PMID:] [10.1016/j.snb.2026.139778] |
