CID 54309232

C21H28B — CID 54309232

IUPAC—
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1
InChIInChI=1S/C21H28B/c1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16/h7-14H,15H2,1-6H3
InChIKeyOCQMWRFTOQBRFX-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.81
Rot. Bonds3

About CID 54309232

CID 54309232 (PubChem CID 54309232) has the molecular formula C21H28B and a molecular weight of 291.27 g/mol.

Molecular Properties

Compound NameCID 54309232
PubChem CID54309232
Molecular FormulaC21H28B
Molecular Weight291.27 g/mol
Exact Mass291.23
IUPAC Name—
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1
InChIInChI=1S/C21H28B/c1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16/h7-14H,15H2,1-6H3
InChIKeyOCQMWRFTOQBRFX-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 54309232 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 54309232?
The IUPAC name of CID 54309232 (CID 54309232) is not available.
What is the SMILES notation for CID 54309232?
The canonical SMILES for CID 54309232 is CC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1.
What is the InChIKey of CID 54309232?
The InChIKey is OCQMWRFTOQBRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28B/c1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16/h7-14H,15H2,1-6H3.
What are the key properties of CID 54309232?
CID 54309232 has a molecular weight of 291.27 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54309232 is sourced from PubChem (CID 54309232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).