≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C3CC(=O)C(C(=O)C3N4C=NC=N4)C5C6=CC=CC=C6CCN5 |
|---|---|
| IUPAC Name | 5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione |
| InChIKey | SFFJARIKISDPGV-UHFFFAOYSA-N |
| INCHI | 1S/C33H34N4O3/c1-33(2,3)23-11-13-24(14-12-23)40-25-9-6-8-22(17-25)27-18-28(38)29(32(39)31(27)37-20-34-19-36-37)30-26-10-5-4-7-21(26)15-16-35-30/h4-14,17,19-20,27,29-31,35H,15-16,18H2,1-3H3 |
| Molecular Weight | 534.6 |
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 | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | Diarylethers Tetrahydroisoquinolines Phenylpropanes Phenoxy compounds Phenol ethers Beta-diketones Aralkylamines Triazoles Heteroaromatic compounds Cyclic ketones Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Tetrahydroisoquinoline - Phenylpropane - Phenoxy compound - Phenol ether - Aralkylamine - 1,3-diketone - 1,3-dicarbonyl compound - Azole - 1,2,4-triazole - Heteroaromatic compound - Cyclic ketone - Ketone - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Ether - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Molecular Weight | 534.600 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 534.263 Da |
| Monoisotopic Mass | 534.263 Da |
| Topological Polar Surface Area | 86.100 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 897.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione - ≥90% , CAS No.1005068-82-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)