2-ethynylpyrene

C18H10 — CID 10846871

IUPAC2-ethynylpyrene
SMILESC#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C18H10/c1-2-12-10-15-8-6-13-4-3-5-14-7-9-16(11-12)18(15)17(13)14/h1,3-11H
InChIKeyVVMDWPNNECNGTO-UHFFFAOYSA-N
MW226.28 g/mol
LogP4.57
Rot. Bonds

About 2-ethynylpyrene

2-ethynylpyrene (PubChem CID 10846871) has the molecular formula C18H10 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-ethynylpyrene.

Molecular Properties

Compound Name2-ethynylpyrene
PubChem CID10846871
Molecular FormulaC18H10
Molecular Weight226.28 g/mol
Exact Mass226.08
IUPAC Name2-ethynylpyrene
SMILESC#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C18H10/c1-2-12-10-15-8-6-13-4-3-5-14-7-9-16(11-12)18(15)17(13)14/h1,3-11H
InChIKeyVVMDWPNNECNGTO-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 2-ethynylpyrene?
The IUPAC name of 2-ethynylpyrene (CID 10846871) is 2-ethynylpyrene.
What is the SMILES notation for 2-ethynylpyrene?
The canonical SMILES for 2-ethynylpyrene is C#Cc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-ethynylpyrene?
The InChIKey is VVMDWPNNECNGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10/c1-2-12-10-15-8-6-13-4-3-5-14-7-9-16(11-12)18(15)17(13)14/h1,3-11H.
What are the key properties of 2-ethynylpyrene?
2-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 2-ethynylpyrene is sourced from PubChem (CID 10846871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).