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2-(4-Biphenylyl)-5-Phenyl-1,3,4-Oxadiazole
CAS: 852-38-0 | C20H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
852-38-0
Molecular Formula:
C20H14N2O
Molecular Mass:
298.34 g/mol
Names and Synonyms:
2-(4-Biphenylyl)-5-Phenyl-1,3,4-Oxadiazole
1,3,4-Oxadiazole, 2-[1,1′-biphenyl]-4-yl-5-phenyl-
1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl-
2-[1,1′-Biphenyl]-4-yl-5-phenyl-1,3,4-oxadiazole
PBD
Phenyl-2-p-biphenylyl-5-oxadiazole-1,3,4
2-Phenyl-5-(4-biphenylyl)-1,3,4-oxadiazole
2-(4-Biphenyl)-5-phenyl-1,3,4-oxadiazole
2-p-Biphenylyl-5-phenyl-1,3,4-oxadiazole
2-(p-Biphenyl)-5-phenyl-1,3,4-oxadiazole
2-Phenyl-5-p-biphenylyl-1,3,4-oxadiazole
5-(4′-Biphenylyl)-2-phenyl-1,3,4-oxadiazole
2-Phenyl-5-(4′-biphenylyl)-1,3,4-oxadiazole
5-p-Biphenylyl-2-phenyl-1,3,4-oxadiazole
2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
NSC 24858
2-Phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole
Identifiers:
SMILES:
c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChI:
InChI=1S/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H
Key Properties
Melting Point
166-167 °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 | 298.34 g/mol | CAS Common Chemistry |
| 298.34499999999997 g/mol | RDKit | |
| 298.11061306799996 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC1C=2C=CC=CC2)C=3C=CC(=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=WMAXWOOEPJQXEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 5.070600000000003 | RDKit |
| Molar Refractivity | 90.60600000000001 | RDKit |
