1-ethyl-2,7-dimethylpyrene

C20H18 — CID 151632045

IUPAC1-ethyl-2,7-dimethylpyrene
SMILESCCc1c(C)cc2ccc3cc(C)cc4ccc1c2c34
InChIInChI=1S/C20H18/c1-4-17-13(3)11-16-6-5-14-9-12(2)10-15-7-8-18(17)20(16)19(14)15/h5-11H,4H2,1-3H3
InChIKeyQQSLVLFZNOUOSI-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.76
Rot. Bonds1

About 1-ethyl-2,7-dimethylpyrene

1-ethyl-2,7-dimethylpyrene (PubChem CID 151632045) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-ethyl-2,7-dimethylpyrene.

Molecular Properties

Compound Name1-ethyl-2,7-dimethylpyrene
PubChem CID151632045
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name1-ethyl-2,7-dimethylpyrene
SMILESCCc1c(C)cc2ccc3cc(C)cc4ccc1c2c34
InChIInChI=1S/C20H18/c1-4-17-13(3)11-16-6-5-14-9-12(2)10-15-7-8-18(17)20(16)19(14)15/h5-11H,4H2,1-3H3
InChIKeyQQSLVLFZNOUOSI-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.36
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,7-dimethylpyrene?
The IUPAC name of 1-ethyl-2,7-dimethylpyrene (CID 151632045) is 1-ethyl-2,7-dimethylpyrene.
What is the SMILES notation for 1-ethyl-2,7-dimethylpyrene?
The canonical SMILES for 1-ethyl-2,7-dimethylpyrene is CCc1c(C)cc2ccc3cc(C)cc4ccc1c2c34.
What is the InChIKey of 1-ethyl-2,7-dimethylpyrene?
The InChIKey is QQSLVLFZNOUOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-4-17-13(3)11-16-6-5-14-9-12(2)10-15-7-8-18(17)20(16)19(14)15/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-2,7-dimethylpyrene?
1-ethyl-2,7-dimethylpyrene has a molecular weight of 258.36 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,7-dimethylpyrene is sourced from PubChem (CID 151632045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).