4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine

C47H31N3 — CID 139518056

About 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine

4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine (PubChem CID 139518056) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine.

Molecular Properties

• Compound Name: 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine
• PubChem CID: 139518056
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine
• SMILES: C=Cc1ccc2c3ccc(-c4cccc(-c5ccccc5-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)c4)cc3c3ccccc3c2c1
• InChI: InChI=1S/C47H31N3/c1-2-31-14-16-42-43-17-15-35(28-45(43)41-13-6-5-12-40(41)44(42)26-31)34-8-7-9-36(27-34)38-10-3-4-11-39(38)37-29-46(32-18-22-48-23-19-32)50-47(30-37)33-20-24-49-25-21-33/h2-30H,1H2
• InChIKey: IIOWJZKTTNWIAM-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine?

The IUPAC name of 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine (CID 139518056) is 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine.

What is the SMILES notation for 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine?

The canonical SMILES for 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine is C=Cc1ccc2c3ccc(-c4cccc(-c5ccccc5-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)c4)cc3c3ccccc3c2c1.

What is the InChIKey of 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine?

The InChIKey is IIOWJZKTTNWIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-2-31-14-16-42-43-17-15-35(28-45(43)41-13-6-5-12-40(41)44(42)26-31)34-8-7-9-36(27-34)38-10-3-4-11-39(38)37-29-46(32-18-22-48-23-19-32)50-47(30-37)33-20-24-49-25-21-33/h2-30H,1H2.

What are the key properties of 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine?

4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine has a molecular weight of 637.79 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine is sourced from PubChem (CID 139518056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).