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Molecule
2,4,6-Tribiphenyl-4-Yl-1,3,5-Triazine
CAS: 31274-51-8 · C39H27N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31274-51-8
- Molecular Formula
- C39H27N3
- Molecular Mass
- 537.67 g/mol
Identifiers
CAS Registry Number
31274-51-8
SMILES
c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChI Key
CENPSTJGQOQKKW-UHFFFAOYSA-N
InChI
InChI=1S/C39H27N3/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37-40-38(35-24-18-32(19-25-35)29-12-6-2-7-13-29)42-39(41-37)36-26-20-33(21-27-36)30-14-8-3-9-15-30/h1-27H
Names and Synonyms
- 2,4,6-Tribiphenyl-4-Yl-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2,4,6-tris([1,1′-biphenyl]-4-yl)- Synonym
- s-Triazine, 2,4,6-tri-4-biphenylyl- Synonym
- 2,4,6-Tris([1,1′-biphenyl]-4-yl)-1,3,5-triazine Synonym
- 2,4,6-Tris(p-biphenylyl)-s-triazine Synonym
- Tinosorb A 2B Synonym
- 2,4,6-Tribiphenyl-4-yl-1,3,5-triazine Synonym
- 2,4,6-Tris(4-phenylphenyl)-1,3,5-triazine Synonym
- 2,4,6-Tri(1,1′-biphenyl-4-yl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 537.67 g/mol | CAS Common Chemistry |
| 537.6660000000002 g/mol | RDKit | |
| 537.666 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=NC1C=2C=CC(=CC2)C=3C=CC=CC3)C=4C=CC(=CC4)C=5C=CC=CC5)C=6C=CC(=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C39H27N3/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37-40-38(35-24-18-32(19-25-35)29-12-6-2-7-13-29)42-39(41-37)36-26-20-33(21-27-36)30-14-8-3-9-15-30/h1-27H | CAS Common Chemistry |
| InChI Key | InChIKey=CENPSTJGQOQKKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribiphenyl-4-yl-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 9.873599999999994 | RDKit |
| 9.8736 | RDKit | |
| Molar Refractivity | 172.44299999999956 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 537.220497864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 537.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C39H27N3.
