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Molecule
2,6-Diphenylpyridine
CAS: 3558-69-8 · C17H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3558-69-8
- Molecular Formula
- C17H13N
- Molecular Mass
- 231.30 g/mol
Identifiers
CAS Registry Number
3558-69-8
SMILES
c1ccc(-c2cccc(-c3ccccc3)n2)cc1
InChI Key
PJUOHDQXFNPPRF-UHFFFAOYSA-N
InChI
InChI=1S/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-13H
Names and Synonyms
- 2,6-Diphenylpyridine Systematic Name
- Pyridine, 2,6-diphenyl- Synonym
- 2,6-Diphenylpyridine Synonym
- NSC 133378 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.30 g/mol | CAS Common Chemistry |
| 231.298 g/mol | RDKit | |
| Boiling Point | 397 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=CC1C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-13H | CAS Common Chemistry |
| InChI Key | InChIKey=PJUOHDQXFNPPRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 2,6-Diphenylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 4.415600000000003 | RDKit |
| 4.4156 | RDKit | |
| Molar Refractivity | 75.10900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 231.30 g/mol. Edit any field — others recompute live.
