4-ethynylpyrene

C18H10 — CID 54094439

IUPAC4-ethynylpyrene
SMILESC#Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H
InChIKeyMWCIWTVUVKVTQG-UHFFFAOYSA-N
MW226.28 g/mol
LogP4.57
Rot. Bonds

About 4-ethynylpyrene

4-ethynylpyrene (PubChem CID 54094439) has the molecular formula C18H10 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-ethynylpyrene.

Molecular Properties

Compound Name4-ethynylpyrene
PubChem CID54094439
Molecular FormulaC18H10
Molecular Weight226.28 g/mol
Exact Mass226.08
IUPAC Name4-ethynylpyrene
SMILESC#Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H
InChIKeyMWCIWTVUVKVTQG-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynylpyrene?
The IUPAC name of 4-ethynylpyrene (CID 54094439) is 4-ethynylpyrene.
What is the SMILES notation for 4-ethynylpyrene?
The canonical SMILES for 4-ethynylpyrene is C#Cc1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-ethynylpyrene?
The InChIKey is MWCIWTVUVKVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H.
What are the key properties of 4-ethynylpyrene?
4-ethynylpyrene has a molecular weight of 226.28 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylpyrene is sourced from PubChem (CID 54094439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).