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Molecule
2-(2,4-Dihydroxyphenyl)-4,6-Bis(2,4-Dimethylphenyl)-1,3,5-Triazine
CAS: 1668-53-7 · C25H23N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1668-53-7
- Molecular Formula
- C25H23N3O2
- Molecular Mass
- 397.48 g/mol
Identifiers
CAS Registry Number
1668-53-7
SMILES
Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(O)cc3O)n2)c(C)c1
InChI Key
FROCQMFXPIROOK-UHFFFAOYSA-N
InChI
InChI=1S/C25H23N3O2/c1-14-5-8-19(16(3)11-14)23-26-24(20-9-6-15(2)12-17(20)4)28-25(27-23)21-10-7-18(29)13-22(21)30/h5-13,29-30H,1-4H3
Names and Synonyms
- 2-(2,4-Dihydroxyphenyl)-4,6-Bis(2,4-Dimethylphenyl)-1,3,5-Triazine Systematic Name
- 1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]- Synonym
- Resorcinol, 4-(4,6-di-2,4-xylyl-s-triazin-2-yl)- Synonym
- 4-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1,3-benzenediol Synonym
- 2-(2,4-Dihydroxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine Synonym
- 2-(2,4-Dihydroxyphenyl)-4,6-bis-(2,4-dimethylphenyl)-s-triazine Synonym
- 2-(2,4-Dihydroxyphenyl)-4,6-(2,4-dimethylphenyl)-1,3,5-triazine Synonym
- 2,6-Bis(2,4-dimethylphenyl)-4-(2,4-dihydroxyphenyl)-s-triazine Synonym
- 2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-hydroxyphenol Synonym
- 2,4-Di(2,4-dimethylphenyl)-6-(2,4-dihydroxyphenyl)-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.48 g/mol | CAS Common Chemistry |
| 397.4780000000001 g/mol | RDKit | |
| 397.478 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC(C=2N=C(N=C(N2)C=3C=CC(=CC3C)C)C=4C=CC(=CC4C)C)=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H23N3O2/c1-14-5-8-19(16(3)11-14)23-26-24(20-9-6-15(2)12-17(20)4)28-25(27-23)21-10-7-18(29)13-22(21)30/h5-13,29-30H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FROCQMFXPIROOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197.5-198.5 °C | CAS Common Chemistry |
| Name | 2-(2,4-Dihydroxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.13000000000001 Ų | RDKit |
| 79.13 Ų | RDKit | |
| 77.54 Ų | chempirical lib | |
| LogP | 5.517480000000005 | RDKit |
| 5.5175 | RDKit | |
| Molar Refractivity | 118.41260000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 397.179026976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 397.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H23N3O2.
