6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline

C₃₈H₃₂BrN₃ — CID 139997623

About 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline

6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline (PubChem CID 139997623) has the molecular formula C₃₈H₃₂BrN₃ and a molecular weight of 610.60 g/mol. Its IUPAC name is 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline.

Molecular Properties

• Compound Name: 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
• PubChem CID: 139997623
• Molecular Formula: C₃₈H₃₂BrN₃
• Molecular Weight: 610.60 g/mol
• Exact Mass: 609.18
• IUPAC Name: 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
• SMILES: Brc1ccc2nccc(N3CCN(c4cccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CC3)c2c1
• InChI: InChI=1S/C38H32BrN3/c39-33-19-20-36-35(28-33)37(21-22-40-36)42-25-23-41(24-26-42)34-18-10-17-32(27-34)38(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,27-28H,23-26H2
• InChIKey: GJUIVSMCOUSRHR-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?

The IUPAC name of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline (CID 139997623) is 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline.

What is the SMILES notation for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?

The canonical SMILES for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline is Brc1ccc2nccc(N3CCN(c4cccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CC3)c2c1.

What is the InChIKey of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?

The InChIKey is GJUIVSMCOUSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BrN3/c39-33-19-20-36-35(28-33)37(21-22-40-36)42-25-23-41(24-26-42)34-18-10-17-32(27-34)38(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,27-28H,23-26H2.

What are the key properties of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?

6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline has a molecular weight of 610.60 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 139997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139997623 — identifiers, structure, computed properties (public domain)

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