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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
Names and Synonyms:
2-(2,4-Dihydroxyphenyl)-4,6-Bis(2,4-Dimethylphenyl)-1,3,5-Triazine
1,3-Benzenediol, 4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-
Resorcinol, 4-(4,6-di-2,4-xylyl-s-triazin-2-yl)-
4-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-1,3-benzenediol
2-(2,4-Dihydroxyphenyl)-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine
2-(2,4-Dihydroxyphenyl)-4,6-bis-(2,4-dimethylphenyl)-s-triazine
2-(2,4-Dihydroxyphenyl)-4,6-(2,4-dimethylphenyl)-1,3,5-triazine
2,6-Bis(2,4-dimethylphenyl)-4-(2,4-dihydroxyphenyl)-s-triazine
2-[4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-hydroxyphenol
2,4-Di(2,4-dimethylphenyl)-6-(2,4-dihydroxyphenyl)-triazine
Identifiers:
SMILES:
Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(O)cc3O)n2)c(C)c1
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
Key Properties
Melting Point
197.5-198.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.48 g/mol | CAS Common Chemistry |
| 397.4780000000001 g/mol | RDKit | |
| 397.179026976 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 |
| LogP | 5.517480000000005 | RDKit |
| Molar Refractivity | 118.41260000000001 | RDKit |
