5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid

C26H32BBrI4N4O4V — CID 158650805

About 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid

5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid (PubChem CID 158650805) has the molecular formula C26H32BBrI4N4O4V and a molecular weight of 1113.84 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid
• PubChem CID: 158650805
• Molecular Formula: C26H32BBrI4N4O4V
• Molecular Weight: 1113.84 g/mol
• Exact Mass: 1112.73
• IUPAC Name: 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid
• SMILES: Brc1ccc2c(cnn2C2CCCCO2)c1.CC(I)I.I[V]I.OB(O)c1ccc2c(cnn2C2CCCCO2)c1
• InChI: InChI=1S/C12H15BN2O3.C12H13BrN2O.C2H4I2.2HI.V/c16-13(17)10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-18-12;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;1-2(3)4;;;/h4-5,7-8,12,16-17H,1-3,6H2;4-5,7-8,12H,1-3,6H2;2H,1H3;2*1H;/q;;;;;+2/p-2
• InChIKey: IBNJQMIKQJZZLM-UHFFFAOYSA-L
• XLogP: 7.88
• TPSA: 94.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid?

The IUPAC name of 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid (CID 158650805) is 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid.

What is the SMILES notation for 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid?

The canonical SMILES for 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid is Brc1ccc2c(cnn2C2CCCCO2)c1.CC(I)I.I[V]I.OB(O)c1ccc2c(cnn2C2CCCCO2)c1.

What is the InChIKey of 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid?

The InChIKey is IBNJQMIKQJZZLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H15BN2O3.C12H13BrN2O.C2H4I2.2HI.V/c16-13(17)10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-18-12;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;1-2(3)4;;;/h4-5,7-8,12,16-17H,1-3,6H2;4-5,7-8,12H,1-3,6H2;2H,1H3;2*1H;/q;;;;;+2/p-2.

What are the key properties of 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid?

5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid has a molecular weight of 1113.84 g/mol, XLogP of 7.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-(oxan-2-yl)indazole;1,1-diiodoethane;diiodovanadium;[1-(oxan-2-yl)indazol-5-yl]boronic acid is sourced from PubChem (CID 158650805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).