5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride

C41H38BBr3FN4O4- — CID 165088855

About 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride

5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride (PubChem CID 165088855) has the molecular formula C41H38BBr3FN4O4- and a molecular weight of 926.34 g/mol. Its IUPAC name is 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride.

Molecular Properties

• Compound Name: 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride
• PubChem CID: 165088855
• Molecular Formula: C41H38BBr3FN4O4-
• Molecular Weight: 926.34 g/mol
• Exact Mass: 923.09
• IUPAC Name: 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride
• SMILES: C.CC1(C)OB(c2ccc(Br)c3c2oc2ncccc23)OC1(C)C.[2H]C([2H])([2H])c1ccc(-c2ccc(Br)c3c2oc2ncccc23)nc1.[2H]C([2H])([2H])c1ccc(Br)nc1.[F-]
• InChI: InChI=1S/C17H17BBrNO3.C17H11BrN2O.C6H6BrN.CH4.FH/c1-16(2)17(3,4)23-18(22-16)11-7-8-12(19)13-10-6-5-9-20-15(10)21-14(11)13;1-10-4-7-14(20-9-10)11-5-6-13(18)15-12-3-2-8-19-17(12)21-16(11)15;1-5-2-3-6(7)8-4-5;;/h5-9H,1-4H3;2-9H,1H3;2-4H,1H3;1H4;1H/p-1/i;2*1D3
• InChIKey: WJCWTTBMWZWVDC-IUEWMIJLSA-M
• XLogP: 8.95
• TPSA: 96.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.34
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride?

The IUPAC name of 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride (CID 165088855) is 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride.

What is the SMILES notation for 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride?

The canonical SMILES for 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride is C.CC1(C)OB(c2ccc(Br)c3c2oc2ncccc23)OC1(C)C.[2H]C([2H])([2H])c1ccc(-c2ccc(Br)c3c2oc2ncccc23)nc1.[2H]C([2H])([2H])c1ccc(Br)nc1.[F-].

What is the InChIKey of 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride?

The InChIKey is WJCWTTBMWZWVDC-IUEWMIJLSA-M. The full InChI is InChI=1S/C17H17BBrNO3.C17H11BrN2O.C6H6BrN.CH4.FH/c1-16(2)17(3,4)23-18(22-16)11-7-8-12(19)13-10-6-5-9-20-15(10)21-14(11)13;1-10-4-7-14(20-9-10)11-5-6-13(18)15-12-3-2-8-19-17(12)21-16(11)15;1-5-2-3-6(7)8-4-5;;/h5-9H,1-4H3;2-9H,1H3;2-4H,1H3;1H4;1H/p-1/i;2*1D3;;.

What are the key properties of 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride?

5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride has a molecular weight of 926.34 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine;2-bromo-5-(trideuteriomethyl)pyridine;5-bromo-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;methane;fluoride is sourced from PubChem (CID 165088855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).