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Molecule
2,4,6-Triphenyl-1,3,5-Triazine
CAS: 493-77-6 · C21H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 493-77-6
- Molecular Formula
- C21H15N3
- Molecular Mass
- 309.37 g/mol
Identifiers
CAS Registry Number
493-77-6
SMILES
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChI Key
HBQUOLGAXBYZGR-UHFFFAOYSA-N
InChI
InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H
Names and Synonyms
- 2,4,6-Triphenyl-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4,6-triphenyl- Synonym
- s-Triazine, 2,4,6-triphenyl- Synonym
- 2,4,6-Triphenyl-1,3,5-triazine Synonym
- Cyaphenine Synonym
- Triphenyl-s-triazine Synonym
- 2,4,6-Triphenyl-s-triazine Synonym
- 2,4,6-Triphenyltriazine Synonym
- Kyaphenine Synonym
- NSC 46521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.37 g/mol | CAS Common Chemistry |
| 309.372 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15N3/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=HBQUOLGAXBYZGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | 2,4,6-Triphenyl-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 4.872600000000004 | RDKit |
| 4.8726 | RDKit | |
| Molar Refractivity | 96.135 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 309.12659748000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 309.37 g/mol. Edit any field — others recompute live.
