2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione

C28H17NO2S — CID 177498171

IUPAC2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5ccccc5)s4)ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C28H17NO2S/c30-27-22-13-7-12-21-20(25-17-16-24(32-25)18-8-3-1-4-9-18)14-15-23(26(21)22)28(31)29(27)19-10-5-2-6-11-19/h1-17H
InChIKeyIRUVFKJTSOKUCO-UHFFFAOYSA-N
MW431.52 g/mol
LogP7.04
Rot. Bonds3

About 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione

2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 177498171) has the molecular formula C28H17NO2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID177498171
Molecular FormulaC28H17NO2S
Molecular Weight431.52 g/mol
Exact Mass431.10
IUPAC Name2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5ccccc5)s4)ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C28H17NO2S/c30-27-22-13-7-12-21-20(25-17-16-24(32-25)18-8-3-1-4-9-18)14-15-23(26(21)22)28(31)29(27)19-10-5-2-6-11-19/h1-17H
InChIKeyIRUVFKJTSOKUCO-UHFFFAOYSA-N
XLogP7.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
6-(3-hydroxy-2-phenylphenyl)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 163982470
6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 177498733
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
2-phenyl-6-(6-phenylnaphthalen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 137492354
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
6-dibenzofuran-3-yl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492261
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 5409731
6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 3588198
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
6-(7-hepta-2,4,6-trien-3-yl-12-phenylbenzo[k]fluoranthen-3-yl)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 123589149

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione (CID 177498171) is 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc(-c5ccccc5)s4)ccc(c23)C(=O)N1c1ccccc1.
What is the InChIKey of 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is IRUVFKJTSOKUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO2S/c30-27-22-13-7-12-21-20(25-17-16-24(32-25)18-8-3-1-4-9-18)14-15-23(26(21)22)28(31)29(27)19-10-5-2-6-11-19/h1-17H.
What are the key properties of 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione?
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 431.52 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177498171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).