About 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole
2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172534224) has the molecular formula C52H38F2N4OS
and a molecular weight of 804.97 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole.
Molecular Properties
| Compound Name | 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole |
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| PubChem CID | 172534224 |
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| Molecular Formula | C52H38F2N4OS |
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| Molecular Weight | 804.97 g/mol |
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| Exact Mass | 804.27 |
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| IUPAC Name | 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole |
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| SMILES | CC(C)(C)c1ccc2c(c1)N(c1c(F)cccc1F)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1 |
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| InChI | InChI=1S/C52H38F2N4OS/c1-52(2,3)33-21-24-45-47(28-33)57(50-42(53)16-11-17-43(50)54)31-56(45)34-26-32(37-14-10-15-41-40-13-5-7-19-48(40)60-51(37)41)27-36(29-34)59-35-22-23-39-38-12-4-6-18-44(38)58(46(39)30-35)49-20-8-9-25-55-49/h4-30H,31H2,1-3H3 |
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| InChIKey | QGLXPJDAPMWDMY-UHFFFAOYSA-N |
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| XLogP | 14.83 |
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| TPSA | 33.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 804.97 |
| LogP ≤ 5 | 14.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole (CID 172534224) is 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole is CC(C)(C)c1ccc2c(c1)N(c1c(F)cccc1F)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is QGLXPJDAPMWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F2N4OS/c1-52(2,3)33-21-24-45-47(28-33)57(50-42(53)16-11-17-43(50)54)31-56(45)34-26-32(37-14-10-15-41-40-13-5-7-19-48(40)60-51(37)41)27-36(29-34)59-35-22-23-39-38-12-4-6-18-44(38)58(46(39)30-35)49-20-8-9-25-55-49/h4-30H,31H2,1-3H3.
What are the key properties of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole?
2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 804.97 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-dibenzothiophen-4-ylphenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).