About 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole (PubChem CID 118149517) has the molecular formula C58H36F2N4
and a molecular weight of 826.95 g/mol. Its IUPAC name is 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole.
Molecular Properties
| Compound Name | 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole |
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| PubChem CID | 118149517 |
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| Molecular Formula | C58H36F2N4 |
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| Molecular Weight | 826.95 g/mol |
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| Exact Mass | 826.29 |
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| IUPAC Name | 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole |
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| SMILES | Fc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1 |
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| InChI | InChI=1S/C58H36F2N4/c59-50-35-49(53-36-52(37-15-4-1-5-16-37)61-58(62-53)38-17-6-2-7-18-38)51(60)34-46(50)41-28-30-57-48(33-41)45-24-11-13-26-55(45)64(57)43-22-14-19-39(31-43)40-27-29-56-47(32-40)44-23-10-12-25-54(44)63(56)42-20-8-3-9-21-42/h1-36H |
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| InChIKey | BYLGQJQOWCRKNK-UHFFFAOYSA-N |
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| XLogP | 15.28 |
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| TPSA | 35.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 826.95 |
| LogP ≤ 5 | 15.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?
The IUPAC name of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole (CID 118149517) is 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole.
What is the SMILES notation for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?
The canonical SMILES for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole is Fc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)cc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.
What is the InChIKey of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?
The InChIKey is BYLGQJQOWCRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36F2N4/c59-50-35-49(53-36-52(37-15-4-1-5-16-37)61-58(62-53)38-17-6-2-7-18-38)51(60)34-46(50)41-28-30-57-48(33-41)45-24-11-13-26-55(45)64(57)43-22-14-19-39(31-43)40-27-29-56-47(32-40)44-23-10-12-25-54(44)63(56)42-20-8-3-9-21-42/h1-36H.
What are the key properties of 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole?
3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole has a molecular weight of 826.95 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-difluorophenyl]-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole is sourced from PubChem (CID 118149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).