2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C24H33BBrNO3 — CID 10624330

About 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 10624330) has the molecular formula C24H33BBrNO3 and a molecular weight of 474.25 g/mol. Its IUPAC name is 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 10624330
• Molecular Formula: C24H33BBrNO3
• Molecular Weight: 474.25 g/mol
• Exact Mass: 473.17
• IUPAC Name: 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: CCCCCCOCc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(Br)nc2)c1
• InChI: InChI=1S/C24H33BBrNO3/c1-6-7-8-9-12-28-17-18-13-20(19-10-11-22(26)27-16-19)15-21(14-18)25-29-23(2,3)24(4,5)30-25/h10-11,13-16H,6-9,12,17H2,1-5H3
• InChIKey: UFAATLDYIGZZKP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.25
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 10624330) is 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CCCCCCOCc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccc(Br)nc2)c1.

What is the InChIKey of 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is UFAATLDYIGZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BBrNO3/c1-6-7-8-9-12-28-17-18-13-20(19-10-11-22(26)27-16-19)15-21(14-18)25-29-23(2,3)24(4,5)30-25/h10-11,13-16H,6-9,12,17H2,1-5H3.

What are the key properties of 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 474.25 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 10624330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).