3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide

C25H16BrN3O — CID 129303539

IUPAC3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2cccnc2c2ncccc12)c1cccc(Br)c1
InChIInChI=1S/C25H16BrN3O/c26-18-8-3-6-17(14-18)25(30)29-22-11-2-1-9-19(22)21-15-16-7-4-12-27-23(16)24-20(21)10-5-13-28-24/h1-15H,(H,29,30)
InChIKeyYHEVYBAWXUBAGD-UHFFFAOYSA-N
MW454.33 g/mol
LogP6.46
Rot. Bonds3

About 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide

3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide (PubChem CID 129303539) has the molecular formula C25H16BrN3O and a molecular weight of 454.33 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide
PubChem CID129303539
Molecular FormulaC25H16BrN3O
Molecular Weight454.33 g/mol
Exact Mass453.05
IUPAC Name3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2cccnc2c2ncccc12)c1cccc(Br)c1
InChIInChI=1S/C25H16BrN3O/c26-18-8-3-6-17(14-18)25(30)29-22-11-2-1-9-19(22)21-15-16-7-4-12-27-23(16)24-20(21)10-5-13-28-24/h1-15H,(H,29,30)
InChIKeyYHEVYBAWXUBAGD-UHFFFAOYSA-N
XLogP6.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.33
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide 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 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide (CID 129303539) is 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1cc2cccnc2c2ncccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide?
The InChIKey is YHEVYBAWXUBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O/c26-18-8-3-6-17(14-18)25(30)29-22-11-2-1-9-19(22)21-15-16-7-4-12-27-23(16)24-20(21)10-5-13-28-24/h1-15H,(H,29,30).
What are the key properties of 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide?
3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide has a molecular weight of 454.33 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,10-phenanthrolin-5-yl)phenyl]benzamide is sourced from PubChem (CID 129303539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).