4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine

C37H23BrN6 — CID 102507811

About 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102507811) has the molecular formula C37H23BrN6 and a molecular weight of 631.54 g/mol. Its IUPAC name is 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102507811
• Molecular Formula: C37H23BrN6
• Molecular Weight: 631.54 g/mol
• Exact Mass: 630.12
• IUPAC Name: 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: Brc1c2ccccc2c(-n2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)c2ccccc12
• InChI: InChI=1S/C37H23BrN6/c38-36-27-9-1-3-11-29(27)37(30-12-4-2-10-28(30)36)44-23-35(42-43-44)25-17-15-24(16-18-25)26-21-33(31-13-5-7-19-39-31)41-34(22-26)32-14-6-8-20-40-32/h1-23H
• InChIKey: XJDXQQRMIGMTPM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102507811) is 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine is Brc1c2ccccc2c(-n2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)nn2)c2ccccc12.

What is the InChIKey of 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is XJDXQQRMIGMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BrN6/c38-36-27-9-1-3-11-29(27)37(30-12-4-2-10-28(30)36)44-23-35(42-43-44)25-17-15-24(16-18-25)26-21-33(31-13-5-7-19-39-31)41-34(22-26)32-14-6-8-20-40-32/h1-23H.

What are the key properties of 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 631.54 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(10-bromoanthracen-9-yl)triazol-4-yl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102507811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).