6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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

C44H56B3BrN6O6 — CID 158545641

About 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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 158545641) has the molecular formula C44H56B3BrN6O6 and a molecular weight of 877.31 g/mol. Its IUPAC name is 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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: 158545641
• Molecular Formula: C44H56B3BrN6O6
• Molecular Weight: 877.31 g/mol
• Exact Mass: 876.37
• IUPAC Name: 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Cc1cccc(-n2ncc3ccc(Br)cc32)n1
• InChI: InChI=1S/C19H22BN3O2.C13H10BrN3.C12H24B2O4/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-9-3-2-4-13(16-9)17-12-7-11(14)6-5-10(12)8-15-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-5H3;2-8H,1H3;1-8H3
• InChIKey: HPBPRIKZJFNHPL-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.31
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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 158545641) is 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Cc1cccc(-n2ncc3ccc(Br)cc32)n1.

What is the InChIKey of 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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 HPBPRIKZJFNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2.C13H10BrN3.C12H24B2O4/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20;1-9-3-2-4-13(16-9)17-12-7-11(14)6-5-10(12)8-15-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-5H3;2-8H,1H3;1-8H3.

What are the key properties of 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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 877.31 g/mol, XLogP of 8.77, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(6-methyl-2-pyridinyl)indazole;1-(6-methyl-2-pyridinyl)-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 158545641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).