CID 159082737

C24H17BBrCl2O2 — CID 159082737

IUPAC—
SMILESClc1ccc(-c2ccccc2Br)cc1.O[B]Oc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H9BClO2.C12H8BrCl/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)16-13-15;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,15H;1-8H
InChIKeyHJOGAPRZQYIKDU-UHFFFAOYSA-N
MW499.02 g/mol
LogP7.68
Rot. Bonds4

About CID 159082737

CID 159082737 (PubChem CID 159082737) has the molecular formula C24H17BBrCl2O2 and a molecular weight of 499.02 g/mol.

Molecular Properties

Compound NameCID 159082737
PubChem CID159082737
Molecular FormulaC24H17BBrCl2O2
Molecular Weight499.02 g/mol
Exact Mass496.99
IUPAC Name—
SMILESClc1ccc(-c2ccccc2Br)cc1.O[B]Oc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H9BClO2.C12H8BrCl/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)16-13-15;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,15H;1-8H
InChIKeyHJOGAPRZQYIKDU-UHFFFAOYSA-N
XLogP7.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159082737?
The IUPAC name of CID 159082737 (CID 159082737) is not available.
What is the SMILES notation for CID 159082737?
The canonical SMILES for CID 159082737 is Clc1ccc(-c2ccccc2Br)cc1.O[B]Oc1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of CID 159082737?
The InChIKey is HJOGAPRZQYIKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BClO2.C12H8BrCl/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)16-13-15;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,15H;1-8H.
What are the key properties of CID 159082737?
CID 159082737 has a molecular weight of 499.02 g/mol, XLogP of 7.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159082737 is sourced from PubChem (CID 159082737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).