3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride

C40H53B3BrFN2O6 — CID 161205467

About 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride

3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride (PubChem CID 161205467) has the molecular formula C40H53B3BrFN2O6 and a molecular weight of 789.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride
• PubChem CID: 161205467
• Molecular Formula: C40H53B3BrFN2O6
• Molecular Weight: 789.21 g/mol
• Exact Mass: 788.34
• IUPAC Name: 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride
• SMILES: Brc1cccc(-c2cccnc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.F
• InChI: InChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN.FH/c1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;/h5-12H,1-4H3;1-8H3;1-8H;1H
• InChIKey: UVNQJRNTERJPBI-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.21
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride?

The IUPAC name of 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride (CID 161205467) is 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride.

What is the SMILES notation for 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride?

The canonical SMILES for 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride is Brc1cccc(-c2cccnc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.F.

What is the InChIKey of 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride?

The InChIKey is UVNQJRNTERJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C12H24B2O4.C11H8BrN.FH/c1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;/h5-12H,1-4H3;1-8H3;1-8H;1H.

What are the key properties of 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride?

3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride has a molecular weight of 789.21 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride is sourced from PubChem (CID 161205467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).