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

C32H46B3BrN4O6 — CID 162236654

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

4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162236654) has the molecular formula C32H46B3BrN4O6 and a molecular weight of 695.08 g/mol. Its IUPAC name is 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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: 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162236654
• Molecular Formula: C32H46B3BrN4O6
• Molecular Weight: 695.08 g/mol
• Exact Mass: 694.29
• IUPAC Name: 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc2[nH]ncc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C
• InChI: InChI=1S/C13H17BN2O2.C12H24B2O4.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-2-1-3-7-5(6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-8H3;1-4H,(H,9,10)
• InChIKey: ZWDMYYFUSQUSJD-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162236654) is 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc2[nH]ncc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.

What is the InChIKey of 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 ZWDMYYFUSQUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H24B2O4.C7H5BrN2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-2-1-3-7-5(6)4-9-10-7/h5-8H,1-4H3,(H,15,16);1-8H3;1-4H,(H,9,10).

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

4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 695.08 g/mol, XLogP of 6.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-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 162236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).