CID 152996738

C17H11BN2S — CID 152996738

IUPAC—
SMILES[B]c1ccc2ncc(-c3ccc(-c4ccccc4)s3)n2c1
InChIInChI=1S/C17H11BN2S/c18-13-6-9-17-19-10-14(20(17)11-13)16-8-7-15(21-16)12-4-2-1-3-5-12/h1-11H
InChIKeyCTWMKRIOFQWMJO-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.52
Rot. Bonds2

About CID 152996738

CID 152996738 (PubChem CID 152996738) has the molecular formula C17H11BN2S and a molecular weight of 286.17 g/mol.

Molecular Properties

Compound NameCID 152996738
PubChem CID152996738
Molecular FormulaC17H11BN2S
Molecular Weight286.17 g/mol
Exact Mass286.07
IUPAC Name—
SMILES[B]c1ccc2ncc(-c3ccc(-c4ccccc4)s3)n2c1
InChIInChI=1S/C17H11BN2S/c18-13-6-9-17-19-10-14(20(17)11-13)16-8-7-15(21-16)12-4-2-1-3-5-12/h1-11H
InChIKeyCTWMKRIOFQWMJO-UHFFFAOYSA-N
XLogP3.52
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 152996738 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 CID 152996738?
The IUPAC name of CID 152996738 (CID 152996738) is not available.
What is the SMILES notation for CID 152996738?
The canonical SMILES for CID 152996738 is [B]c1ccc2ncc(-c3ccc(-c4ccccc4)s3)n2c1.
What is the InChIKey of CID 152996738?
The InChIKey is CTWMKRIOFQWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BN2S/c18-13-6-9-17-19-10-14(20(17)11-13)16-8-7-15(21-16)12-4-2-1-3-5-12/h1-11H.
What are the key properties of CID 152996738?
CID 152996738 has a molecular weight of 286.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152996738 is sourced from PubChem (CID 152996738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).