6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C34H30BBrN4O2 — CID 158068669

About 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158068669) has the molecular formula C34H30BBrN4O2 and a molecular weight of 617.36 g/mol. Its IUPAC name is 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158068669
• Molecular Formula: C34H30BBrN4O2
• Molecular Weight: 617.36 g/mol
• Exact Mass: 616.16
• IUPAC Name: 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nccc(-c3ccncc3)c2c1.CC1(C)OB(c2ccc3nccc(-c4ccncc4)c3c2)OC1(C)C
• InChI: InChI=1S/C20H21BN2O2.C14H9BrN2/c1-19(2)20(3,4)25-21(24-19)15-5-6-18-17(13-15)16(9-12-23-18)14-7-10-22-11-8-14;15-11-1-2-14-13(9-11)12(5-8-17-14)10-3-6-16-7-4-10/h5-13H,1-4H3;1-9H
• InChIKey: FLNYDAJOJWIWFE-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.36
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158068669) is 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nccc(-c3ccncc3)c2c1.CC1(C)OB(c2ccc3nccc(-c4ccncc4)c3c2)OC1(C)C.

What is the InChIKey of 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is FLNYDAJOJWIWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O2.C14H9BrN2/c1-19(2)20(3,4)25-21(24-19)15-5-6-18-17(13-15)16(9-12-23-18)14-7-10-22-11-8-14;15-11-1-2-14-13(9-11)12(5-8-17-14)10-3-6-16-7-4-10/h5-13H,1-4H3;1-9H.

What are the key properties of 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 617.36 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-pyridin-4-ylquinoline;4-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158068669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).