6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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

C46H52B3BrN6O6 — CID 157434516

About 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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 157434516) has the molecular formula C46H52B3BrN6O6 and a molecular weight of 897.30 g/mol. Its IUPAC name is 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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: 157434516
• Molecular Formula: C46H52B3BrN6O6
• Molecular Weight: 897.30 g/mol
• Exact Mass: 896.34
• IUPAC Name: 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(Br)cc32)c1
• InChI: InChI=1S/C20H20BN3O2.C14H8BrN3.C12H24B2O4/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-16-12-3-2-4-13(8-12)18-14-7-11(15)6-5-10(14)9-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-13H,1-4H3;2-9H;1-8H3
• InChIKey: BQXZZCBICSJRRR-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 99.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.30
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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 157434516) is 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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.[C-]#[N+]c1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.[C-]#[N+]c1cccc(-n2ncc3ccc(Br)cc32)c1.

What is the InChIKey of 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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 BQXZZCBICSJRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2.C14H8BrN3.C12H24B2O4/c1-19(2)20(3,4)26-21(25-19)15-10-9-14-13-23-24(18(14)11-15)17-8-6-7-16(12-17)22-5;1-16-12-3-2-4-13(8-12)18-14-7-11(15)6-5-10(14)9-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-13H,1-4H3;2-9H;1-8H3.

What are the key properties of 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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 897.30 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(3-isocyanophenyl)indazole;1-(3-isocyanophenyl)-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 157434516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).