2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine

C₅₈H₄₅N₅O — CID 139429761

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
• PubChem CID: 139429761
• Molecular Formula: C₅₈H₄₅N₅O
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.36
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-3-dibenzofuran-3-ylphenyl]-5-methylpyridine
• SMILES: Cc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(-c3ccc4c(c3)oc3ccccc34)c2)nc1
• 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
• InChIKey: PNFAYOZVWUHRMK-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 139429761 — identifiers, structure, computed properties (public domain)

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