CID 88870084

C20H12BBr — CID 88870084

IUPAC—
SMILES[B]c1ccc(-c2ccc(Br)c3ccccc23)c2ccccc12
InChIInChI=1S/C20H12BBr/c21-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(22)18-8-4-2-6-14(16)18/h1-12H
InChIKeyVUOPHGQWNJWQFM-UHFFFAOYSA-N
MW343.03 g/mol
LogP5.22
Rot. Bonds1

About CID 88870084

CID 88870084 (PubChem CID 88870084) has the molecular formula C20H12BBr and a molecular weight of 343.03 g/mol.

Molecular Properties

Compound NameCID 88870084
PubChem CID88870084
Molecular FormulaC20H12BBr
Molecular Weight343.03 g/mol
Exact Mass342.02
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(Br)c3ccccc23)c2ccccc12
InChIInChI=1S/C20H12BBr/c21-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(22)18-8-4-2-6-14(16)18/h1-12H
InChIKeyVUOPHGQWNJWQFM-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.03
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 88870084 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 88870084?
The IUPAC name of CID 88870084 (CID 88870084) is not available.
What is the SMILES notation for CID 88870084?
The canonical SMILES for CID 88870084 is [B]c1ccc(-c2ccc(Br)c3ccccc23)c2ccccc12.
What is the InChIKey of CID 88870084?
The InChIKey is VUOPHGQWNJWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BBr/c21-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(22)18-8-4-2-6-14(16)18/h1-12H.
What are the key properties of CID 88870084?
CID 88870084 has a molecular weight of 343.03 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88870084 is sourced from PubChem (CID 88870084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).