6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione

C32H19NO2 — CID 46229346

IUPAC6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C32H19NO2/c34-31-28-12-5-3-10-23(28)24-11-4-6-13-29(24)32(35)33(31)30-15-7-14-22-26-17-16-20-8-1-2-9-21(20)25(26)18-19-27(22)30/h1-19H
InChIKeyXKLQVELGUHTGQI-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.96
Rot. Bonds1

About 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione

6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione (PubChem CID 46229346) has the molecular formula C32H19NO2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione.

Molecular Properties

Compound Name6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione
PubChem CID46229346
Molecular FormulaC32H19NO2
Molecular Weight449.51 g/mol
Exact Mass449.14
IUPAC Name6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione
SMILESO=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C32H19NO2/c34-31-28-12-5-3-10-23(28)24-11-4-6-13-29(24)32(35)33(31)30-15-7-14-22-26-17-16-20-8-1-2-9-21(20)25(26)18-19-27(22)30/h1-19H
InChIKeyXKLQVELGUHTGQI-UHFFFAOYSA-N
XLogP6.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-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 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione?
The IUPAC name of 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione (CID 46229346) is 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione.
What is the SMILES notation for 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione?
The canonical SMILES for 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione is O=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione?
The InChIKey is XKLQVELGUHTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO2/c34-31-28-12-5-3-10-23(28)24-11-4-6-13-29(24)32(35)33(31)30-15-7-14-22-26-17-16-20-8-1-2-9-21(20)25(26)18-19-27(22)30/h1-19H.
What are the key properties of 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione?
6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione has a molecular weight of 449.51 g/mol, XLogP of 6.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chrysen-1-ylbenzo[d][2]benzazepine-5,7-dione is sourced from PubChem (CID 46229346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).