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Molecule
4,5-Diphenylimidazole
CAS: 668-94-0 · C15H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 668-94-0
- Molecular Formula
- C15H12N2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
668-94-0
SMILES
c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChI Key
CPHGOBGXZQKCKI-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
Names and Synonyms
- 4,5-Diphenylimidazole Synonym
- 1H-Imidazole, 4,5-diphenyl- Synonym
- Imidazole, 4,5-diphenyl- Synonym
- 4,5-Diphenyl-1H-imidazole Synonym
- 4,5-Diphenylimidazole Synonym
- NSC 59776 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.27500000000003 g/mol | RDKit | |
| 220.275 g/mol | RDKit | |
| 221.283 g/mol | chempirical lib | |
| Canonical SMILES | N1=CNC(C=2C=CC=CC2)=C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=CPHGOBGXZQKCKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C | CAS Common Chemistry |
| Name | 4,5-Diphenylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.7437000000000014 | RDKit |
| 3.7437 | RDKit | |
| Molar Refractivity | 69.45970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12N2.
