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2,5-Bis(1-Naphthyl)-1,3,4-Oxadiazole
CAS: 905-62-4 | C22H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
905-62-4
Molecular Formula:
C22H14N2O
Molecular Mass:
322.37 g/mol
Names and Synonyms:
2,5-Bis(1-Naphthyl)-1,3,4-Oxadiazole
1,3,4-Oxadiazole, 2,5-di-1-naphthalenyl-
1,3,4-Oxadiazole, 2,5-di-1-naphthyl-
2,5-Di-1-naphthalenyl-1,3,4-oxadiazole
2,5-Bis(α-naphthyl)oxadiazole
2,5-Di-1-naphthyl-1,3,4-oxadiazole
ANND
α-NND
2,5-Bis(1-naphthyl)-1,3,4-oxadiazole
NSC 90480
BND
Identifiers:
SMILES:
c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1
InChI:
InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H
Key Properties
Melting Point
178.0-178.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 322.37 g/mol | CAS Common Chemistry |
| 322.3670000000001 g/mol | RDKit | |
| 322.11061306799996 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(OC1C=2C=CC=C3C=CC=CC32)C=4C=CC=C5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=MUNFOTHAFHGRIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178.0-178.5 °C | CAS Common Chemistry |
| Name | 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 5.7100000000000035 | RDKit |
| Molar Refractivity | 100.18200000000002 | RDKit |
