About 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484653) has the molecular formula C48H30FN5
and a molecular weight of 695.80 g/mol. Its IUPAC name is 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline |
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| PubChem CID | 137484653 |
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| Molecular Formula | C48H30FN5 |
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| Molecular Weight | 695.80 g/mol |
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| Exact Mass | 695.25 |
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| IUPAC Name | 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline |
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| SMILES | Cc1c(-c2cccc(-c3ccc4ccc5ccccc5c4n3)c2)nc(-c2ccc(F)cc2)nc1-c1cccc(-c2ccc3ccc4cccnc4c3n2)c1 |
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| InChI | InChI=1S/C48H30FN5/c1-29-43(37-10-4-8-35(27-37)41-24-20-32-15-14-30-7-2-3-13-40(30)45(32)51-41)53-48(34-18-22-39(49)23-19-34)54-44(29)38-11-5-9-36(28-38)42-25-21-33-17-16-31-12-6-26-50-46(31)47(33)52-42/h2-28H,1H3 |
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| InChIKey | QBFKHVRZQKLPEH-UHFFFAOYSA-N |
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| XLogP | 12.06 |
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| TPSA | 64.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 695.80 |
| LogP ≤ 5 | 12.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 137484653) is 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is Cc1c(-c2cccc(-c3ccc4ccc5ccccc5c4n3)c2)nc(-c2ccc(F)cc2)nc1-c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.
What is the InChIKey of 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is QBFKHVRZQKLPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30FN5/c1-29-43(37-10-4-8-35(27-37)41-24-20-32-15-14-30-7-2-3-13-40(30)45(32)51-41)53-48(34-18-22-39(49)23-19-34)54-44(29)38-11-5-9-36(28-38)42-25-21-33-17-16-31-12-6-26-50-46(31)47(33)52-42/h2-28H,1H3.
What are the key properties of 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 695.80 g/mol, XLogP of 12.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(3-benzo[h]quinolin-2-ylphenyl)-2-(4-fluorophenyl)-5-methylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).