6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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

C46H60B3BrN6O6 — CID 157373998

About 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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 157373998) has the molecular formula C46H60B3BrN6O6 and a molecular weight of 905.36 g/mol. Its IUPAC name is 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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: 157373998
• Molecular Formula: C46H60B3BrN6O6
• Molecular Weight: 905.36 g/mol
• Exact Mass: 904.40
• IUPAC Name: 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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.Cc1cc(C)nc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.Cc1cc(C)nc(-n2ncc3ccc(Br)cc32)c1
• InChI: InChI=1S/C20H24BN3O2.C14H12BrN3.C12H24B2O4/c1-13-9-14(2)23-18(10-13)24-17-11-16(8-7-15(17)12-22-24)21-25-19(3,4)20(5,6)26-21;1-9-5-10(2)17-14(6-9)18-13-7-12(15)4-3-11(13)8-16-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3;3-8H,1-2H3;1-8H3
• InChIKey: BKCIWZIITFCYFL-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.36
LogP ≤ 5	9.39
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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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 157373998) is 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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.Cc1cc(C)nc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.Cc1cc(C)nc(-n2ncc3ccc(Br)cc32)c1.

What is the InChIKey of 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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 BKCIWZIITFCYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BN3O2.C14H12BrN3.C12H24B2O4/c1-13-9-14(2)23-18(10-13)24-17-11-16(8-7-15(17)12-22-24)21-25-19(3,4)20(5,6)26-21;1-9-5-10(2)17-14(6-9)18-13-7-12(15)4-3-11(13)8-16-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12H,1-6H3;3-8H,1-2H3;1-8H3.

What are the key properties of 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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 905.36 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(4,6-dimethyl-2-pyridinyl)indazole;1-(4,6-dimethyl-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 157373998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).