1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C46H56B3BrN6O8 — CID 159885096

About 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159885096) has the molecular formula C46H56B3BrN6O8 and a molecular weight of 933.33 g/mol. Its IUPAC name is 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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: 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159885096
• Molecular Formula: C46H56B3BrN6O8
• Molecular Weight: 933.33 g/mol
• Exact Mass: 932.36
• IUPAC Name: 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.CC(=O)c1cccc(-n2ncc3ccc(Br)cc32)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C20H22BN3O3.C14H10BrN3O.C12H24B2O4/c1-13(25)16-7-6-8-18(23-16)24-17-11-15(10-9-14(17)12-22-24)21-26-19(2,3)20(4,5)27-21;1-9(19)12-3-2-4-14(17-12)18-13-7-11(15)6-5-10(13)8-16-18;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: NUAMFDOMXWQDMN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 150.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.33
LogP ≤ 5	8.56
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 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159885096) is 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.CC(=O)c1cccc(-n2ncc3ccc(Br)cc32)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NUAMFDOMXWQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O3.C14H10BrN3O.C12H24B2O4/c1-13(25)16-7-6-8-18(23-16)24-17-11-15(10-9-14(17)12-22-24)21-26-19(2,3)20(4,5)27-21;1-9(19)12-3-2-4-14(17-12)18-13-7-11(15)6-5-10(13)8-16-18;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 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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 933.33 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]ethanone;1-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-2-pyridinyl]ethanone;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 159885096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).