1-(3,6,8-triacetylpyren-1-yl)ethanone

C24H18O4 — CID 102339183

IUPAC1-(3,6,8-triacetylpyren-1-yl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c2ccc3c(C(C)=O)cc(C(C)=O)c4ccc1c2c43
InChIInChI=1S/C24H18O4/c1-11(25)19-9-20(12(2)26)16-7-8-18-22(14(4)28)10-21(13(3)27)17-6-5-15(19)23(16)24(17)18/h5-10H,1-4H3
InChIKeyLJEYERVJYRUKPJ-UHFFFAOYSA-N
MW370.40 g/mol
LogP5.39
Rot. Bonds4

About 1-(3,6,8-triacetylpyren-1-yl)ethanone

1-(3,6,8-triacetylpyren-1-yl)ethanone (PubChem CID 102339183) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(3,6,8-triacetylpyren-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,6,8-triacetylpyren-1-yl)ethanone
PubChem CID102339183
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name1-(3,6,8-triacetylpyren-1-yl)ethanone
SMILESCC(=O)c1cc(C(C)=O)c2ccc3c(C(C)=O)cc(C(C)=O)c4ccc1c2c43
InChIInChI=1S/C24H18O4/c1-11(25)19-9-20(12(2)26)16-7-8-18-22(14(4)28)10-21(13(3)27)17-6-5-15(19)23(16)24(17)18/h5-10H,1-4H3
InChIKeyLJEYERVJYRUKPJ-UHFFFAOYSA-N
XLogP5.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopyren-1-yl)ethanone
CID 71370113
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-(3,4-diaminonaphthalen-1-yl)ethanone
CID 154200913
1-(1,3-diacetylindol-6-yl)ethanone
CID 12823062
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
tripotassium;5-acetylbenzene-1,2,4-tricarboxylate;ethane
CID 176556714
1-(2-chloro-5-methylsulfinylphenyl)ethanone
CID 23464958
1-[2-[2-acetyl-4-(dimethylamino)phenyl]-5-(dimethylamino)phenyl]ethanone
CID 171781093
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826
dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819

Frequently Asked Questions

What is the IUPAC name of 1-(3,6,8-triacetylpyren-1-yl)ethanone?
The IUPAC name of 1-(3,6,8-triacetylpyren-1-yl)ethanone (CID 102339183) is 1-(3,6,8-triacetylpyren-1-yl)ethanone.
What is the SMILES notation for 1-(3,6,8-triacetylpyren-1-yl)ethanone?
The canonical SMILES for 1-(3,6,8-triacetylpyren-1-yl)ethanone is CC(=O)c1cc(C(C)=O)c2ccc3c(C(C)=O)cc(C(C)=O)c4ccc1c2c43.
What is the InChIKey of 1-(3,6,8-triacetylpyren-1-yl)ethanone?
The InChIKey is LJEYERVJYRUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4/c1-11(25)19-9-20(12(2)26)16-7-8-18-22(14(4)28)10-21(13(3)27)17-6-5-15(19)23(16)24(17)18/h5-10H,1-4H3.
What are the key properties of 1-(3,6,8-triacetylpyren-1-yl)ethanone?
1-(3,6,8-triacetylpyren-1-yl)ethanone has a molecular weight of 370.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6,8-triacetylpyren-1-yl)ethanone is sourced from PubChem (CID 102339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).