About 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155129287) has the molecular formula C50H29FN4O2
and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.
Molecular Properties
| Compound Name | 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine |
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| PubChem CID | 155129287 |
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| Molecular Formula | C50H29FN4O2 |
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| Molecular Weight | 736.81 g/mol |
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| Exact Mass | 736.23 |
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| IUPAC Name | 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine |
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| SMILES | Fc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cn1 |
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| InChI | InChI=1S/C50H29FN4O2/c51-49-20-17-33(29-53-49)43-27-44(38-10-2-1-9-37(38)32-8-7-21-52-28-32)55-50(54-43)36-23-34(30-15-18-47-41(25-30)39-11-3-5-13-45(39)56-47)22-35(24-36)31-16-19-48-42(26-31)40-12-4-6-14-46(40)57-48/h1-29H |
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| InChIKey | SYRGVBXNZTUMAV-UHFFFAOYSA-N |
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| XLogP | 13.21 |
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| TPSA | 77.84 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 | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 736.81 |
| LogP ≤ 5 | 13.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 155129287) is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cn1.
What is the InChIKey of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SYRGVBXNZTUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4O2/c51-49-20-17-33(29-53-49)43-27-44(38-10-2-1-9-37(38)32-8-7-21-52-28-32)55-50(54-43)36-23-34(30-15-18-47-41(25-30)39-11-3-5-13-45(39)56-47)22-35(24-36)31-16-19-48-42(26-31)40-12-4-6-14-46(40)57-48/h1-29H.
What are the key properties of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 736.81 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155129287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).