About 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 90049949) has the molecular formula C58H34N4O2
and a molecular weight of 818.94 g/mol. Its IUPAC name is 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline |
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| PubChem CID | 90049949 |
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| Molecular Formula | C58H34N4O2 |
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| Molecular Weight | 818.94 g/mol |
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| Exact Mass | 818.27 |
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| IUPAC Name | 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline |
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| SMILES | c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1 |
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| InChI | InChI=1S/C58H34N4O2/c1-2-11-39(12-3-1)58-61-50(36-24-22-35(23-25-36)49-29-28-38-27-26-37-13-10-30-59-54(37)55(38)60-49)34-51(62-58)42-32-40(43-16-8-18-47-45-14-4-6-20-52(45)63-56(43)47)31-41(33-42)44-17-9-19-48-46-15-5-7-21-53(46)64-57(44)48/h1-34H |
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| InChIKey | IHJDMYRDWBSEQQ-UHFFFAOYSA-N |
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| XLogP | 15.37 |
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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 | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 818.94 |
| LogP ≤ 5 | 15.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 90049949) is 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is IHJDMYRDWBSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2/c1-2-11-39(12-3-1)58-61-50(36-24-22-35(23-25-36)49-29-28-38-27-26-37-13-10-30-59-54(37)55(38)60-49)34-51(62-58)42-32-40(43-16-8-18-47-45-14-4-6-20-52(45)63-56(43)47)31-41(33-42)44-17-9-19-48-46-15-5-7-21-53(46)64-57(44)48/h1-34H.
What are the key properties of 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 818.94 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90049949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).