1-cyclopentylpyrene

C21H18 — CID 101173318

IUPAC1-cyclopentylpyrene
SMILESc1cc2ccc3ccc(C4CCCC4)c4ccc(c1)c2c34
InChIInChI=1S/C21H18/c1-2-5-14(4-1)18-12-10-17-9-8-15-6-3-7-16-11-13-19(18)21(17)20(15)16/h3,6-14H,1-2,4-5H2
InChIKeyUOKGXDQMRWPXAZ-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.24
Rot. Bonds1

About 1-cyclopentylpyrene

1-cyclopentylpyrene (PubChem CID 101173318) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-cyclopentylpyrene.

Molecular Properties

Compound Name1-cyclopentylpyrene
PubChem CID101173318
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name1-cyclopentylpyrene
SMILESc1cc2ccc3ccc(C4CCCC4)c4ccc(c1)c2c34
InChIInChI=1S/C21H18/c1-2-5-14(4-1)18-12-10-17-9-8-15-6-3-7-16-11-13-19(18)21(17)20(15)16/h3,6-14H,1-2,4-5H2
InChIKeyUOKGXDQMRWPXAZ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.24
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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Related Compounds

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(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylpyrene?
The IUPAC name of 1-cyclopentylpyrene (CID 101173318) is 1-cyclopentylpyrene.
What is the SMILES notation for 1-cyclopentylpyrene?
The canonical SMILES for 1-cyclopentylpyrene is c1cc2ccc3ccc(C4CCCC4)c4ccc(c1)c2c34.
What is the InChIKey of 1-cyclopentylpyrene?
The InChIKey is UOKGXDQMRWPXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-2-5-14(4-1)18-12-10-17-9-8-15-6-3-7-16-11-13-19(18)21(17)20(15)16/h3,6-14H,1-2,4-5H2.
What are the key properties of 1-cyclopentylpyrene?
1-cyclopentylpyrene has a molecular weight of 270.38 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylpyrene is sourced from PubChem (CID 101173318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).