1-prop-1-ynylpyrene

C19H12 — CID 54377632

IUPAC1-prop-1-ynylpyrene
SMILESCC#Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3
InChIKeyUXRKWCWSGKXWRT-UHFFFAOYSA-N
MW240.30 g/mol
LogP4.96
Rot. Bonds

About 1-prop-1-ynylpyrene

1-prop-1-ynylpyrene (PubChem CID 54377632) has the molecular formula C19H12 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-prop-1-ynylpyrene.

Molecular Properties

Compound Name1-prop-1-ynylpyrene
PubChem CID54377632
Molecular FormulaC19H12
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name1-prop-1-ynylpyrene
SMILESCC#Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3
InChIKeyUXRKWCWSGKXWRT-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 54.96
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 1-prop-1-ynylpyrene?
The IUPAC name of 1-prop-1-ynylpyrene (CID 54377632) is 1-prop-1-ynylpyrene.
What is the SMILES notation for 1-prop-1-ynylpyrene?
The canonical SMILES for 1-prop-1-ynylpyrene is CC#Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-prop-1-ynylpyrene?
The InChIKey is UXRKWCWSGKXWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3.
What are the key properties of 1-prop-1-ynylpyrene?
1-prop-1-ynylpyrene has a molecular weight of 240.30 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynylpyrene is sourced from PubChem (CID 54377632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).