2-pyren-1-ylpyridine

C21H13N — CID 23526280

IUPAC2-pyren-1-ylpyridine
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)nc1
InChIInChI=1S/C21H13N/c1-2-13-22-19(6-1)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h1-13H
InChIKeyZMSYRPZYPXKQDF-UHFFFAOYSA-N
MW279.34 g/mol
LogP5.65
Rot. Bonds1

About 2-pyren-1-ylpyridine

2-pyren-1-ylpyridine (PubChem CID 23526280) has the molecular formula C21H13N and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-pyren-1-ylpyridine.

Molecular Properties

Compound Name2-pyren-1-ylpyridine
PubChem CID23526280
Molecular FormulaC21H13N
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name2-pyren-1-ylpyridine
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)nc1
InChIInChI=1S/C21H13N/c1-2-13-22-19(6-1)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h1-13H
InChIKeyZMSYRPZYPXKQDF-UHFFFAOYSA-N
XLogP5.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-pyren-1-ylpyridine?
The IUPAC name of 2-pyren-1-ylpyridine (CID 23526280) is 2-pyren-1-ylpyridine.
What is the SMILES notation for 2-pyren-1-ylpyridine?
The canonical SMILES for 2-pyren-1-ylpyridine is c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)nc1.
What is the InChIKey of 2-pyren-1-ylpyridine?
The InChIKey is ZMSYRPZYPXKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N/c1-2-13-22-19(6-1)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h1-13H.
What are the key properties of 2-pyren-1-ylpyridine?
2-pyren-1-ylpyridine has a molecular weight of 279.34 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylpyridine is sourced from PubChem (CID 23526280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).