2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione

C28H15NO2 — CID 102336570

IUPAC2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H15NO2/c30-27-21-8-2-6-16-7-3-9-22(25(16)21)28(31)29(27)23-15-13-19-11-10-17-4-1-5-18-12-14-20(23)26(19)24(17)18/h1-15H
InChIKeyIAOWZRIUVMHMIX-UHFFFAOYSA-N
MW397.43 g/mol
LogP6.54
Rot. Bonds1

About 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione

2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 102336570) has the molecular formula C28H15NO2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID102336570
Molecular FormulaC28H15NO2
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H15NO2/c30-27-21-8-2-6-16-7-3-9-22(25(16)21)28(31)29(27)23-15-13-19-11-10-17-4-1-5-18-12-14-20(23)26(19)24(17)18/h1-15H
InChIKeyIAOWZRIUVMHMIX-UHFFFAOYSA-N
XLogP6.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione 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

2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 2845100
6,13-dinaphthalen-1-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 101065257
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1016063
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
1,8-di(pyren-1-yl)pyrene
CID 58915622
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione
CID 146579654

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione (CID 102336570) is 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is IAOWZRIUVMHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO2/c30-27-21-8-2-6-16-7-3-9-22(25(16)21)28(31)29(27)23-15-13-19-11-10-17-4-1-5-18-12-14-20(23)26(19)24(17)18/h1-15H.
What are the key properties of 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione?
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102336570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).