| CAS Number | 1192541-69-7 |
| Catalog Number | AG000P6L(AGN-PC-076VLG) |
| Chemical Name | 4-(5-Benzoyl-1H-benzo[d]imidazol-2-yl)benzonitrile |
| IUPAC Name | 4-(6-benzoyl-1H-benzimidazol-2-yl)benzonitrile |
| InChI | InChI=1S/C21H13N3O/c22-13-14-6-8-16(9-7-14)21-23-18-11-10-17(12-19(18)24-21)20(25)15-4-2-1-3-5-15/h1-12H,(H,23,24) |
| InChI Key | NEPBXFRFQCRWFO-UHFFFAOYSA-N |
| MDL Number | MFCD20265239 |
| Molecular Formula | C21H13N3O |
| Molecular Weight | 323.3474 |
| SMILES | C12=CC=C(C(C3C=CC=CC=3)=O)C=C1N=C(C1C=CC(C#N)=CC=1)N2 |
| Synonyms | 1192541-69-7,
5-Benzoyl-2-(4-cyanophenyl)benzimidazole,
4-(5-Benzoyl-1H-benzo[d]imidazol-2-yl)benzonitrile,
ZINC98071506,
Benzonitrile, 4-(6-benzoyl-1H-benzimidazol-2-yl)-,
5-(Benzoyl)-2-(4-cyanophenyl)benzimidazole, AldrichCPR,
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| Complexity | 525 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.105862g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.3g/mol |
| Monoisotopic Mass | 323.105862g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.5Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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