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2,6-Diphenylpyridine
CAS: 3558-69-8 | C17H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3558-69-8
Molecular Formula:
C17H13N
Molecular Mass:
231.30 g/mol
Names and Synonyms:
2,6-Diphenylpyridine
Pyridine, 2,6-diphenyl-
2,6-Diphenylpyridine
NSC 133378
Identifiers:
SMILES:
c1ccc(-c2cccc(-c3ccccc3)n2)cc1
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
Key Properties
Boiling Point
397 °C
CAS Common Chemistry
Melting Point
82 °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 | 231.30 g/mol | CAS Common Chemistry |
| 231.298 g/mol | RDKit | |
| 231.104799416 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 |
| LogP | 4.415600000000003 | RDKit |
| Molar Refractivity | 75.10900000000004 | RDKit |
