CID 177115896

C24H17BClO2 — CID 177115896

IUPAC—
SMILESO[B]Oc1cccc(-c2cccc(-c3cccc(-c4cccc(Cl)c4)c3)c2)c1
InChIInChI=1S/C24H17BClO2/c26-23-11-3-9-21(15-23)19-7-1-5-17(13-19)18-6-2-8-20(14-18)22-10-4-12-24(16-22)28-25-27/h1-16,27H
InChIKeyTUUVASYRIQDYRI-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.25
Rot. Bonds5

About CID 177115896

CID 177115896 (PubChem CID 177115896) has the molecular formula C24H17BClO2 and a molecular weight of 383.66 g/mol.

Molecular Properties

Compound NameCID 177115896
PubChem CID177115896
Molecular FormulaC24H17BClO2
Molecular Weight383.66 g/mol
Exact Mass383.10
IUPAC Name—
SMILESO[B]Oc1cccc(-c2cccc(-c3cccc(-c4cccc(Cl)c4)c3)c2)c1
InChIInChI=1S/C24H17BClO2/c26-23-11-3-9-21(15-23)19-7-1-5-17(13-19)18-6-2-8-20(14-18)22-10-4-12-24(16-22)28-25-27/h1-16,27H
InChIKeyTUUVASYRIQDYRI-UHFFFAOYSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 177115896 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158785792
CID 158785792
CID 160726204
CID 160726204
CID 58352917
CID 58352917
CID 157250509
CID 157250509
3-[3-(3-chlorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881018
CID 158416188
CID 158416188
3-(3-chlorophenyl)phenol;ethane
CID 142088616
CID 177088111
CID 177088111
CID 176761446
CID 176761446
1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne
CID 158824739
bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303
3-(3-chlorophenyl)aniline;hydrochloride
CID 2757424

Frequently Asked Questions

What is the IUPAC name of CID 177115896?
The IUPAC name of CID 177115896 (CID 177115896) is not available.
What is the SMILES notation for CID 177115896?
The canonical SMILES for CID 177115896 is O[B]Oc1cccc(-c2cccc(-c3cccc(-c4cccc(Cl)c4)c3)c2)c1.
What is the InChIKey of CID 177115896?
The InChIKey is TUUVASYRIQDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BClO2/c26-23-11-3-9-21(15-23)19-7-1-5-17(13-19)18-6-2-8-20(14-18)22-10-4-12-24(16-22)28-25-27/h1-16,27H.
What are the key properties of CID 177115896?
CID 177115896 has a molecular weight of 383.66 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177115896 is sourced from PubChem (CID 177115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).