About 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole
2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole (PubChem CID 164726848) has the molecular formula C46H35F3N4O
and a molecular weight of 716.81 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole.
Molecular Properties
| Compound Name | 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole |
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| PubChem CID | 164726848 |
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| Molecular Formula | C46H35F3N4O |
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| Molecular Weight | 716.81 g/mol |
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| Exact Mass | 716.28 |
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| IUPAC Name | 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole |
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| SMILES | Cc1cc(C)cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)c(-c7cccc(C(F)(F)F)c7)cn6)c5c4)c3)c3ccccc32)c1 |
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| InChI | InChI=1S/C46H35F3N4O/c1-29-20-30(2)22-35(21-29)52-28-51(42-16-6-7-17-43(42)52)34-12-9-13-36(25-34)54-37-18-19-39-38-14-4-5-15-41(38)53(44(39)26-37)45-23-31(3)40(27-50-45)32-10-8-11-33(24-32)46(47,48)49/h4-27H,28H2,1-3H3 |
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| InChIKey | UGLGZQMJEISKFS-UHFFFAOYSA-N |
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| XLogP | 12.83 |
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| TPSA | 33.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 716.81 |
| LogP ≤ 5 | 12.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole (CID 164726848) is 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole is Cc1cc(C)cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)c(-c7cccc(C(F)(F)F)c7)cn6)c5c4)c3)c3ccccc32)c1.
What is the InChIKey of 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole?
The InChIKey is UGLGZQMJEISKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35F3N4O/c1-29-20-30(2)22-35(21-29)52-28-51(42-16-6-7-17-43(42)52)34-12-9-13-36(25-34)54-37-18-19-39-38-14-4-5-15-41(38)53(44(39)26-37)45-23-31(3)40(27-50-45)32-10-8-11-33(24-32)46(47,48)49/h4-27H,28H2,1-3H3.
What are the key properties of 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole?
2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole has a molecular weight of 716.81 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 164726848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).