[3,5-di(isoquinolin-1-yl)phenyl]boronic acid

C24H17BN2O2 — CID 58881232

IUPAC[3,5-di(isoquinolin-1-yl)phenyl]boronic acid
SMILESOB(O)c1cc(-c2nccc3ccccc23)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C24H17BN2O2/c28-25(29)20-14-18(23-21-7-3-1-5-16(21)9-11-26-23)13-19(15-20)24-22-8-4-2-6-17(22)10-12-27-24/h1-15,28-29H
InChIKeySMJYCKGJGKTHGX-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.80
Rot. Bonds3

About [3,5-di(isoquinolin-1-yl)phenyl]boronic acid

[3,5-di(isoquinolin-1-yl)phenyl]boronic acid (PubChem CID 58881232) has the molecular formula C24H17BN2O2 and a molecular weight of 376.22 g/mol. Its IUPAC name is [3,5-di(isoquinolin-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-di(isoquinolin-1-yl)phenyl]boronic acid
PubChem CID58881232
Molecular FormulaC24H17BN2O2
Molecular Weight376.22 g/mol
Exact Mass376.14
IUPAC Name[3,5-di(isoquinolin-1-yl)phenyl]boronic acid
SMILESOB(O)c1cc(-c2nccc3ccccc23)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C24H17BN2O2/c28-25(29)20-14-18(23-21-7-3-1-5-16(21)9-11-26-23)13-19(15-20)24-22-8-4-2-6-17(22)10-12-27-24/h1-15,28-29H
InChIKeySMJYCKGJGKTHGX-UHFFFAOYSA-N
XLogP3.80
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,5-di(isoquinolin-1-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 [3,5-di(isoquinolin-1-yl)phenyl]boronic acid?
The IUPAC name of [3,5-di(isoquinolin-1-yl)phenyl]boronic acid (CID 58881232) is [3,5-di(isoquinolin-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3,5-di(isoquinolin-1-yl)phenyl]boronic acid?
The canonical SMILES for [3,5-di(isoquinolin-1-yl)phenyl]boronic acid is OB(O)c1cc(-c2nccc3ccccc23)cc(-c2nccc3ccccc23)c1.
What is the InChIKey of [3,5-di(isoquinolin-1-yl)phenyl]boronic acid?
The InChIKey is SMJYCKGJGKTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BN2O2/c28-25(29)20-14-18(23-21-7-3-1-5-16(21)9-11-26-23)13-19(15-20)24-22-8-4-2-6-17(22)10-12-27-24/h1-15,28-29H.
What are the key properties of [3,5-di(isoquinolin-1-yl)phenyl]boronic acid?
[3,5-di(isoquinolin-1-yl)phenyl]boronic acid has a molecular weight of 376.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(isoquinolin-1-yl)phenyl]boronic acid is sourced from PubChem (CID 58881232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).