6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C44H58B3BrN8O6 — CID 158712680

About 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158712680) has the molecular formula C44H58B3BrN8O6 and a molecular weight of 907.34 g/mol. Its IUPAC name is 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158712680
• Molecular Formula: C44H58B3BrN8O6
• Molecular Weight: 907.34 g/mol
• Exact Mass: 906.39
• IUPAC Name: 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCc1cncc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.CCc1cncc(-n2ncc3ccc(Br)cc32)n1
• InChI: InChI=1S/C19H23BN4O2.C13H11BrN4.C12H24B2O4/c1-6-15-11-21-12-17(23-15)24-16-9-14(8-7-13(16)10-22-24)20-25-18(2,3)19(4,5)26-20;1-2-11-7-15-8-13(17-11)18-12-5-10(14)4-3-9(12)6-16-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,6H2,1-5H3;3-8H,2H2,1H3;1-8H3
• InChIKey: IIXPYPKSLFJWDJ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 142.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.34
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158712680) is 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCc1cncc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.CCc1cncc(-n2ncc3ccc(Br)cc32)n1.

What is the InChIKey of 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IIXPYPKSLFJWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN4O2.C13H11BrN4.C12H24B2O4/c1-6-15-11-21-12-17(23-15)24-16-9-14(8-7-13(16)10-22-24)20-25-18(2,3)19(4,5)26-20;1-2-11-7-15-8-13(17-11)18-12-5-10(14)4-3-9(12)6-16-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,6H2,1-5H3;3-8H,2H2,1H3;1-8H3.

What are the key properties of 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 907.34 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(6-ethylpyrazin-2-yl)indazole;1-(6-ethylpyrazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158712680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).