About 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole (PubChem CID 155186026) 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-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole.
Molecular Properties
| Compound Name | 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole |
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| PubChem CID | 155186026 |
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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-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole |
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| SMILES | Fc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1 |
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| InChI | InChI=1S/C45H28FN9/c46-34-21-19-29(20-22-34)41-51-42(30-9-5-11-32(25-30)44-49-37-15-1-3-17-39(37)54(44)35-13-7-23-47-27-35)53-43(52-41)31-10-6-12-33(26-31)45-50-38-16-2-4-18-40(38)55(45)36-14-8-24-48-28-36/h1-28H |
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| InChIKey | QIWCWRJKJFYDHP-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-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-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-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole (CID 155186026) is 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole is Fc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The InChIKey is QIWCWRJKJFYDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28FN9/c46-34-21-19-29(20-22-34)41-51-42(30-9-5-11-32(25-30)44-49-37-15-1-3-17-39(37)54(44)35-13-7-23-47-27-35)53-43(52-41)31-10-6-12-33(26-31)45-50-38-16-2-4-18-40(38)55(45)36-14-8-24-48-28-36/h1-28H.
What are the key properties of 2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
2-[3-[4-(4-fluorophenyl)-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-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-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole is sourced from PubChem (CID 155186026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).