2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione

C23H21NO2 — CID 132965970

IUPAC2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1c(C)c(C)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1C
InChIInChI=1S/C23H21NO2/c1-12-13(2)15(4)21(16(5)14(12)3)24-22(25)18-10-6-8-17-9-7-11-19(20(17)18)23(24)26/h6-11H,1-5H3
InChIKeyUDGNMSCQODRGDR-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.18
Rot. Bonds1

About 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione

2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 132965970) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID132965970
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1c(C)c(C)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1C
InChIInChI=1S/C23H21NO2/c1-12-13(2)15(4)21(16(5)14(12)3)24-22(25)18-10-6-8-17-9-7-11-19(20(17)18)23(24)26/h6-11H,1-5H3
InChIKeyUDGNMSCQODRGDR-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 21215006
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
1-methylsulfanylbenzo[cd]indol-2-one
CID 174262540
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 2845100
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 153390184

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione (CID 132965970) is 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione is Cc1c(C)c(C)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1C.
What is the InChIKey of 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is UDGNMSCQODRGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-12-13(2)15(4)21(16(5)14(12)3)24-22(25)18-10-6-8-17-9-7-11-19(20(17)18)23(24)26/h6-11H,1-5H3.
What are the key properties of 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione?
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 343.43 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 132965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).