About 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine
1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine (PubChem CID 69259482) has the molecular formula C36H24ClF3N10O
and a molecular weight of 705.10 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine.
Molecular Properties
| Compound Name | 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine |
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| PubChem CID | 69259482 |
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| Molecular Formula | C36H24ClF3N10O |
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| Molecular Weight | 705.10 g/mol |
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| Exact Mass | 704.18 |
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| IUPAC Name | 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine |
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| SMILES | Cc1cccc(Cl)c1N(c1nc2ccccc2n1-c1ccncn1)N(c1ccccc1OC(F)(F)F)c1nc2ccccc2n1-c1ccncn1 |
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| InChI | InChI=1S/C36H24ClF3N10O/c1-23-9-8-10-24(37)33(23)50(35-46-26-12-3-5-14-28(26)48(35)32-18-20-42-22-44-32)49(29-15-6-7-16-30(29)51-36(38,39)40)34-45-25-11-2-4-13-27(25)47(34)31-17-19-41-21-43-31/h2-22H,1H3 |
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| InChIKey | QITCOHUFUFFJRL-UHFFFAOYSA-N |
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| XLogP | 8.70 |
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| TPSA | 102.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 705.10 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine (CID 69259482) is 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine is Cc1cccc(Cl)c1N(c1nc2ccccc2n1-c1ccncn1)N(c1ccccc1OC(F)(F)F)c1nc2ccccc2n1-c1ccncn1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine?
The InChIKey is QITCOHUFUFFJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24ClF3N10O/c1-23-9-8-10-24(37)33(23)50(35-46-26-12-3-5-14-28(26)48(35)32-18-20-42-22-44-32)49(29-15-6-7-16-30(29)51-36(38,39)40)34-45-25-11-2-4-13-27(25)47(34)31-17-19-41-21-43-31/h2-22H,1H3.
What are the key properties of 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine?
1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine has a molecular weight of 705.10 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-1,2-bis(1-pyrimidin-4-ylbenzimidazol-2-yl)-2-[2-(trifluoromethoxy)phenyl]hydrazine is sourced from PubChem (CID 69259482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).