4,7-phenanthroline-5,6-dione

C24H12N4O4 — CID 70150060

IUPAC4,7-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2ncccc2-c2cccnc21.O=C1C(=O)c2ncccc2-c2cccnc21
InChIInChI=1S/2C12H6N2O2/c2*15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h2*1-6H
InChIKeySKINKZHNHUVZMG-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.05
Rot. Bonds

About 4,7-phenanthroline-5,6-dione

4,7-phenanthroline-5,6-dione (PubChem CID 70150060) has the molecular formula C24H12N4O4 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4,7-phenanthroline-5,6-dione.

Molecular Properties

Compound Name4,7-phenanthroline-5,6-dione
PubChem CID70150060
Molecular FormulaC24H12N4O4
Molecular Weight420.38 g/mol
Exact Mass420.09
IUPAC Name4,7-phenanthroline-5,6-dione
SMILESO=C1C(=O)c2ncccc2-c2cccnc21.O=C1C(=O)c2ncccc2-c2cccnc21
InChIInChI=1S/2C12H6N2O2/c2*15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h2*1-6H
InChIKeySKINKZHNHUVZMG-UHFFFAOYSA-N
XLogP3.05
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,7-phenanthroline-5,6-dione 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 4,7-phenanthroline-5,6-dione?
The IUPAC name of 4,7-phenanthroline-5,6-dione (CID 70150060) is 4,7-phenanthroline-5,6-dione.
What is the SMILES notation for 4,7-phenanthroline-5,6-dione?
The canonical SMILES for 4,7-phenanthroline-5,6-dione is O=C1C(=O)c2ncccc2-c2cccnc21.O=C1C(=O)c2ncccc2-c2cccnc21.
What is the InChIKey of 4,7-phenanthroline-5,6-dione?
The InChIKey is SKINKZHNHUVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N2O2/c2*15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h2*1-6H.
What are the key properties of 4,7-phenanthroline-5,6-dione?
4,7-phenanthroline-5,6-dione has a molecular weight of 420.38 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-phenanthroline-5,6-dione is sourced from PubChem (CID 70150060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).