6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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

C44H50B3BrN8O6 — CID 161001707

About 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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 161001707) has the molecular formula C44H50B3BrN8O6 and a molecular weight of 899.27 g/mol. Its IUPAC name is 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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: 161001707
• Molecular Formula: C44H50B3BrN8O6
• Molecular Weight: 899.27 g/mol
• Exact Mass: 898.33
• IUPAC Name: 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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.[C-]#[N+]c1ccnc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.[C-]#[N+]c1ccnc(-n2ncc3ccc(Br)cc32)c1
• InChI: InChI=1S/C19H19BN4O2.C13H7BrN4.C12H24B2O4/c1-18(2)19(3,4)26-20(25-18)14-7-6-13-12-23-24(16(13)10-14)17-11-15(21-5)8-9-22-17;1-15-11-4-5-16-13(7-11)18-12-6-10(14)3-2-9(12)8-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-4H3;2-8H;1-8H3
• InChIKey: TVYSLNDAOGMAEE-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 125.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.27
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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 161001707) is 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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.[C-]#[N+]c1ccnc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.[C-]#[N+]c1ccnc(-n2ncc3ccc(Br)cc32)c1.

What is the InChIKey of 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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 TVYSLNDAOGMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN4O2.C13H7BrN4.C12H24B2O4/c1-18(2)19(3,4)26-20(25-18)14-7-6-13-12-23-24(16(13)10-14)17-11-15(21-5)8-9-22-17;1-15-11-4-5-16-13(7-11)18-12-6-10(14)3-2-9(12)8-17-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-4H3;2-8H;1-8H3.

What are the key properties of 6-bromo-1-(4-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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 899.27 g/mol, XLogP of 9.25, 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-isocyano-2-pyridinyl)indazole;1-(4-isocyano-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 161001707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).