CID 89426204

C25H20BBrClP — CID 89426204

IUPAC—
SMILES[B]P(Cc1cc(Cl)ccc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20BBrClP/c26-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23,24-14-8-3-9-15-24)19-20-18-21(28)16-17-25(20)27/h1-18H,19H2
InChIKeyQKQHWPJNFAUGRG-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.22
Rot. Bonds5

About CID 89426204

CID 89426204 (PubChem CID 89426204) has the molecular formula C25H20BBrClP and a molecular weight of 477.58 g/mol.

Molecular Properties

Compound NameCID 89426204
PubChem CID89426204
Molecular FormulaC25H20BBrClP
Molecular Weight477.58 g/mol
Exact Mass476.03
IUPAC Name—
SMILES[B]P(Cc1cc(Cl)ccc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20BBrClP/c26-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23,24-14-8-3-9-15-24)19-20-18-21(28)16-17-25(20)27/h1-18H,19H2
InChIKeyQKQHWPJNFAUGRG-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 89426204 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 89426204?
The IUPAC name of CID 89426204 (CID 89426204) is not available.
What is the SMILES notation for CID 89426204?
The canonical SMILES for CID 89426204 is [B]P(Cc1cc(Cl)ccc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 89426204?
The InChIKey is QKQHWPJNFAUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BBrClP/c26-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23,24-14-8-3-9-15-24)19-20-18-21(28)16-17-25(20)27/h1-18H,19H2.
What are the key properties of CID 89426204?
CID 89426204 has a molecular weight of 477.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89426204 is sourced from PubChem (CID 89426204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).