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Butyl Pbd
CAS: 15082-28-7 | C24H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15082-28-7
Molecular Formula:
C24H22N2O
Molecular Mass:
354.45 g/mol
Names and Synonyms:
Butyl Pbd
1,3,4-Oxadiazole, 2-[1,1′-biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]-
1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-(p-tert-butylphenyl)-
2-[1,1′-Biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]-1,3,4-oxadiazole
2-(4′-tert-Butylphenyl)-5-(4′′-biphenylyl)-1,3,4-oxadiazole
2-(4′-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole
2-(4-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole
2-(4-tert-Butylphenyl)-5-(4′-biphenyl)-1,3,4-oxadiazole
Butyl-PBD
b-PBD
2-(4-tert-Butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole
2-(4-Biphenylyl)-5-(4-tertiary-butylphenyl)-1,3,4-oxadiazole
2-(4-Biphenylyl)-5-(4-t-butylphenyl)-1,3,4-oxadiazole
2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
tert-Butylphenyl-p-biphenyloxadiazole
2-(4-Biphenyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
2-[1,1′-Biphenyl]-4-yl-5-(4′-tert-butyl)phenyl-1,3,4-oxadiazole
PBD
NSC 158164
5-(4-tert-Butylphenyl)-2-(biphenyl-4-yl)-1,3,4-oxadiazole
5-(4-Biphenylyl)-2-(4-tert-butylphenyl)-1,3,4-oxadiazole
2-(4-tert-Butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
Tert-Butyl PBD
Identifiers:
SMILES:
CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChI:
InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3
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 | 354.45 g/mol | CAS Common Chemistry |
| 354.45300000000003 g/mol | RDKit | |
| 354.17321332399996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyl_PBD | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(OC1C=2C=CC(=CC2)C=3C=CC=CC3)C=4C=CC(=CC4)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H22N2O/c1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZCJVWCMJYNSQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole | CAS Common Chemistry |
| Butyl PBD | CAS Common Chemistry | |
| Heavy Atom Count | 27 | 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 | 6.368100000000005 | RDKit |
| Molar Refractivity | 109.306 | RDKit |
