About 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine
2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine (PubChem CID 139429761) has the molecular formula C58H45N5O
and a molecular weight of 828.03 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine.
Molecular Properties
| Compound Name | 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine |
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| PubChem CID | 139429761 |
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| Molecular Formula | C58H45N5O |
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| Molecular Weight | 828.03 g/mol |
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| Exact Mass | 827.36 |
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| IUPAC Name | 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine |
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| SMILES | Cc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(-c3ccc4c(c3)oc3ccccc34)c2)nc1 |
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| InChI | InChI=1S/C58H45N5O/c1-40-12-29-56(59-39-40)46-22-27-52(55(37-46)45-21-28-54-53-10-4-5-11-57(53)64-58(54)38-45)51-9-3-2-8-50(51)47-35-43(15-13-41-17-23-48(24-18-41)62-32-6-30-60-62)34-44(36-47)16-14-42-19-25-49(26-20-42)63-33-7-31-61-63/h2-12,17-39H,13-16H2,1H3 |
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| InChIKey | PNFAYOZVWUHRMK-UHFFFAOYSA-N |
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| XLogP | 13.90 |
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| TPSA | 61.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 828.03 |
| LogP ≤ 5 | 13.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine (CID 139429761) is 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine is Cc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(-c3ccc4c(c3)oc3ccccc34)c2)nc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine?
The InChIKey is PNFAYOZVWUHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N5O/c1-40-12-29-56(59-39-40)46-22-27-52(55(37-46)45-21-28-54-53-10-4-5-11-57(53)64-58(54)38-45)51-9-3-2-8-50(51)47-35-43(15-13-41-17-23-48(24-18-41)62-32-6-30-60-62)34-44(36-47)16-14-42-19-25-49(26-20-42)63-33-7-31-61-63/h2-12,17-39H,13-16H2,1H3.
What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine?
2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine has a molecular weight of 828.03 g/mol, XLogP of 13.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine is sourced from PubChem (CID 139429761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).