2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine

C36H31BrN4 — CID 142862856

About 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine

2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine (PubChem CID 142862856) has the molecular formula C36H31BrN4 and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine.

Molecular Properties

• Compound Name: 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine
• PubChem CID: 142862856
• Molecular Formula: C36H31BrN4
• Molecular Weight: 599.58 g/mol
• Exact Mass: 598.17
• IUPAC Name: 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine
• SMILES: Brc1ccccn1.Cc1cccc(-c2cc(C)n(C(/C3=C/C=C=C/C=C\C3)(c3ccccc3)c3ccccc3)n2)n1
• InChI: InChI=1S/C31H27N3.C5H4BrN/c1-24-15-14-22-29(32-24)30-23-25(2)34(33-30)31(27-18-10-6-11-19-27,28-20-12-7-13-21-28)26-16-8-4-3-5-9-17-26;6-5-3-1-2-4-7-5/h3-4,6-15,17-23H,16H2,1-2H3;1-4H/b8-4-,26-17+
• InChIKey: SUPZUXBYOZCRND-CYXUZNJDSA-N
• XLogP: 8.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine?

The IUPAC name of 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine (CID 142862856) is 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine.

What is the SMILES notation for 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine?

The canonical SMILES for 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine is Brc1ccccn1.Cc1cccc(-c2cc(C)n(C(/C3=C/C=C=C/C=C\C3)(c3ccccc3)c3ccccc3)n2)n1.

What is the InChIKey of 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine?

The InChIKey is SUPZUXBYOZCRND-CYXUZNJDSA-N. The full InChI is InChI=1S/C31H27N3.C5H4BrN/c1-24-15-14-22-29(32-24)30-23-25(2)34(33-30)31(27-18-10-6-11-19-27,28-20-12-7-13-21-28)26-16-8-4-3-5-9-17-26;6-5-3-1-2-4-7-5/h3-4,6-15,17-23H,16H2,1-2H3;1-4H/b8-4-,26-17+;.

What are the key properties of 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine?

2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine has a molecular weight of 599.58 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;2-[1-[[(1E,6Z)-cycloocta-1,3,4,6-tetraen-1-yl]-diphenylmethyl]-5-methylpyrazol-3-yl]-6-methylpyridine is sourced from PubChem (CID 142862856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).