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Molecule
2-(4-Biphenylyl)-5-Phenyl-1,3,4-Oxadiazole
CAS: 852-38-0 · C20H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 852-38-0
- Molecular Formula
- C20H14N2O
- Molecular Mass
- 298.34 g/mol
Identifiers
CAS Registry Number
852-38-0
SMILES
c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChI Key
WMAXWOOEPJQXEB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(4-Biphenylyl)-5-Phenyl-1,3,4-Oxadiazole Systematic Name
- 1,3,4-Oxadiazole, 2-[1,1′-biphenyl]-4-yl-5-phenyl- Synonym
- 1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl- Synonym
- 2-[1,1′-Biphenyl]-4-yl-5-phenyl-1,3,4-oxadiazole Synonym
- PBD Synonym
- Phenyl-2-p-biphenylyl-5-oxadiazole-1,3,4 Synonym
- 2-Phenyl-5-(4-biphenylyl)-1,3,4-oxadiazole Synonym
- 2-(4-Biphenyl)-5-phenyl-1,3,4-oxadiazole Synonym
- 2-p-Biphenylyl-5-phenyl-1,3,4-oxadiazole Synonym
- 2-(p-Biphenyl)-5-phenyl-1,3,4-oxadiazole Synonym
- 2-Phenyl-5-p-biphenylyl-1,3,4-oxadiazole Synonym
- 5-(4′-Biphenylyl)-2-phenyl-1,3,4-oxadiazole Synonym
- 2-Phenyl-5-(4′-biphenylyl)-1,3,4-oxadiazole Synonym
- 5-p-Biphenylyl-2-phenyl-1,3,4-oxadiazole Synonym
- 2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole Synonym
- NSC 24858 Synonym
- 2-Phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.34 g/mol | CAS Common Chemistry |
| 298.34499999999997 g/mol | RDKit | |
| 298.345 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 |
| 5.0706 | RDKit | |
| Molar Refractivity | 90.60600000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.11061306799996 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 = 298.34 g/mol. Edit any field — others recompute live.
