About 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline
5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 58480025) has the molecular formula C44H27N7
and a molecular weight of 653.75 g/mol. Its IUPAC name is 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline.
Molecular Properties
| Compound Name | 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline |
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| PubChem CID | 58480025 |
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| Molecular Formula | C44H27N7 |
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| Molecular Weight | 653.75 g/mol |
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| Exact Mass | 653.23 |
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| IUPAC Name | 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline |
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| SMILES | c1ccc(-n2c(-c3ccc(-c4cc(-c5cc6cccnc6c6ncccc56)nc(-c5cccnc5)n4)c4ccccc34)nc3ccccc32)cc1 |
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| InChI | InChI=1S/C44H27N7/c1-2-13-30(14-3-1)51-40-19-7-6-18-37(40)50-44(51)35-21-20-33(31-15-4-5-16-32(31)35)38-26-39(49-43(48-38)29-12-8-22-45-27-29)36-25-28-11-9-23-46-41(28)42-34(36)17-10-24-47-42/h1-27H |
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| InChIKey | FKCUPTHRIKATCM-UHFFFAOYSA-N |
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| XLogP | 10.13 |
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| TPSA | 82.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.75 |
| LogP ≤ 5 | 10.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline (CID 58480025) is 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline is c1ccc(-n2c(-c3ccc(-c4cc(-c5cc6cccnc6c6ncccc56)nc(-c5cccnc5)n4)c4ccccc34)nc3ccccc32)cc1.
What is the InChIKey of 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is FKCUPTHRIKATCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7/c1-2-13-30(14-3-1)51-40-19-7-6-18-37(40)50-44(51)35-21-20-33(31-15-4-5-16-32(31)35)38-26-39(49-43(48-38)29-12-8-22-45-27-29)36-25-28-11-9-23-46-41(28)42-34(36)17-10-24-47-42/h1-27H.
What are the key properties of 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 653.75 g/mol, XLogP of 10.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 58480025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).