About 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 118149510) has the molecular formula C61H38FN5
and a molecular weight of 860.01 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.
Molecular Properties
| Compound Name | 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole |
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| PubChem CID | 118149510 |
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| Molecular Formula | C61H38FN5 |
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| Molecular Weight | 860.01 g/mol |
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| Exact Mass | 859.31 |
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| IUPAC Name | 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole |
|---|
| SMILES | Fc1cc(-n2c3ccccc3c3cc(-c4cccc(-c5nc(-c6cccnc6)cc(-c6cccc7ccccc67)n5)c4)ccc32)ccc1-c1ccc2c3ccccc3n(-c3ccccc3)c2c1 |
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| InChI | InChI=1S/C61H38FN5/c62-54-36-46(28-30-48(54)42-26-29-52-50-21-6-8-24-57(50)66(60(52)35-42)45-18-2-1-3-19-45)67-58-25-9-7-22-51(58)53-34-41(27-31-59(53)67)40-15-10-16-43(33-40)61-64-55(44-17-12-32-63-38-44)37-56(65-61)49-23-11-14-39-13-4-5-20-47(39)49/h1-38H |
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| InChIKey | IDQYSEPZDOWTLO-UHFFFAOYSA-N |
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| XLogP | 15.69 |
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| TPSA | 48.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 860.01 |
| LogP ≤ 5 | 15.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole (CID 118149510) is 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is Fc1cc(-n2c3ccccc3c3cc(-c4cccc(-c5nc(-c6cccnc6)cc(-c6cccc7ccccc67)n5)c4)ccc32)ccc1-c1ccc2c3ccccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
The InChIKey is IDQYSEPZDOWTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38FN5/c62-54-36-46(28-30-48(54)42-26-29-52-50-21-6-8-24-57(50)66(60(52)35-42)45-18-2-1-3-19-45)67-58-25-9-7-22-51(58)53-34-41(27-31-59(53)67)40-15-10-16-43(33-40)61-64-55(44-17-12-32-63-38-44)37-56(65-61)49-23-11-14-39-13-4-5-20-47(39)49/h1-38H.
What are the key properties of 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole?
2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 860.01 g/mol, XLogP of 15.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-[3-(4-naphthalen-1-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 118149510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).