About 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (PubChem CID 155186042) has the molecular formula C45H28FN9
and a molecular weight of 713.78 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.
Molecular Properties
| Compound Name | 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole |
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| PubChem CID | 155186042 |
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| Molecular Formula | C45H28FN9 |
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| Molecular Weight | 713.78 g/mol |
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| Exact Mass | 713.25 |
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| IUPAC Name | 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole |
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| SMILES | Fc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccncc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4ccncc4)c3)n2)cc1 |
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| InChI | InChI=1S/C45H28FN9/c46-34-17-15-29(16-18-34)41-51-42(30-7-5-9-32(27-30)44-49-37-11-1-3-13-39(37)54(44)35-19-23-47-24-20-35)53-43(52-41)31-8-6-10-33(28-31)45-50-38-12-2-4-14-40(38)55(45)36-21-25-48-26-22-36/h1-28H |
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| InChIKey | WMQYZKSAOUIDKD-UHFFFAOYSA-N |
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| XLogP | 9.81 |
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| TPSA | 100.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 713.78 |
| LogP ≤ 5 | 9.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole (CID 155186042) is 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is Fc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccncc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
The InChIKey is WMQYZKSAOUIDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28FN9/c46-34-17-15-29(16-18-34)41-51-42(30-7-5-9-32(27-30)44-49-37-11-1-3-13-39(37)54(44)35-19-23-47-24-20-35)53-43(52-41)31-8-6-10-33(28-31)45-50-38-12-2-4-14-40(38)55(45)36-21-25-48-26-22-36/h1-28H.
What are the key properties of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole?
2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole has a molecular weight of 713.78 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 155186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).