4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid

C34H39BBr2N6O4 — CID 158639587

IUPAC4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid
SMILESCC(C)(C)Cn1nnc2c(Br)c(O)ccc21.CC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21.OB(O)c1ccccc1
InChIInChI=1S/C17H18BrN3O.C11H14BrN3O.C6H7BO2/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12;1-11(2,3)6-15-7-4-5-8(16)9(12)10(7)13-14-15;8-7(9)6-4-2-1-3-5-6/h4-10H,11H2,1-3H3;4-5,16H,6H2,1-3H3;1-5,8-9H
InChIKeyIAEYZTWOKAUEID-UHFFFAOYSA-N
MW766.34 g/mol
LogP7.34
Rot. Bonds5

About 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid

4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid (PubChem CID 158639587) has the molecular formula C34H39BBr2N6O4 and a molecular weight of 766.34 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid
PubChem CID158639587
Molecular FormulaC34H39BBr2N6O4
Molecular Weight766.34 g/mol
Exact Mass764.15
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid
SMILESCC(C)(C)Cn1nnc2c(Br)c(O)ccc21.CC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21.OB(O)c1ccccc1
InChIInChI=1S/C17H18BrN3O.C11H14BrN3O.C6H7BO2/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12;1-11(2,3)6-15-7-4-5-8(16)9(12)10(7)13-14-15;8-7(9)6-4-2-1-3-5-6/h4-10H,11H2,1-3H3;4-5,16H,6H2,1-3H3;1-5,8-9H
InChIKeyIAEYZTWOKAUEID-UHFFFAOYSA-N
XLogP7.34
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.34
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid (CID 158639587) is 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid is CC(C)(C)Cn1nnc2c(Br)c(O)ccc21.CC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21.OB(O)c1ccccc1.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid?
The InChIKey is IAEYZTWOKAUEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O.C11H14BrN3O.C6H7BO2/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12;1-11(2,3)6-15-7-4-5-8(16)9(12)10(7)13-14-15;8-7(9)6-4-2-1-3-5-6/h4-10H,11H2,1-3H3;4-5,16H,6H2,1-3H3;1-5,8-9H.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid?
4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid has a molecular weight of 766.34 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid is sourced from PubChem (CID 158639587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).