[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid

C23H20BNO2 — CID 171751456

IUPAC[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid
SMILESCc1ccc(-c2ccc(-c3cccc(B(O)O)c3)c3ccncc23)c(C)c1
InChIInChI=1S/C23H20BNO2/c1-15-6-7-19(16(2)12-15)21-9-8-20(22-10-11-25-14-23(21)22)17-4-3-5-18(13-17)24(26)27/h3-14,26-27H,1-2H3
InChIKeySYLKNCBAUPSZKK-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.87
Rot. Bonds3

About [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid

[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid (PubChem CID 171751456) has the molecular formula C23H20BNO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid
PubChem CID171751456
Molecular FormulaC23H20BNO2
Molecular Weight353.23 g/mol
Exact Mass353.16
IUPAC Name[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid
SMILESCc1ccc(-c2ccc(-c3cccc(B(O)O)c3)c3ccncc23)c(C)c1
InChIInChI=1S/C23H20BNO2/c1-15-6-7-19(16(2)12-15)21-9-8-20(22-10-11-25-14-23(21)22)17-4-3-5-18(13-17)24(26)27/h3-14,26-27H,1-2H3
InChIKeySYLKNCBAUPSZKK-UHFFFAOYSA-N
XLogP3.87
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic 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 [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid?
The IUPAC name of [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid (CID 171751456) is [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid?
The canonical SMILES for [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid is Cc1ccc(-c2ccc(-c3cccc(B(O)O)c3)c3ccncc23)c(C)c1.
What is the InChIKey of [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid?
The InChIKey is SYLKNCBAUPSZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BNO2/c1-15-6-7-19(16(2)12-15)21-9-8-20(22-10-11-25-14-23(21)22)17-4-3-5-18(13-17)24(26)27/h3-14,26-27H,1-2H3.
What are the key properties of [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid?
[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid has a molecular weight of 353.23 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid is sourced from PubChem (CID 171751456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).