3-pyren-1-yl-2H-azirine

C18H11N — CID 122207976

IUPAC3-pyren-1-yl-2H-azirine
SMILESc1cc2ccc3ccc(C4=NC4)c4ccc(c1)c2c34
InChIInChI=1S/C18H11N/c1-2-11-4-5-13-6-8-14(16-10-19-16)15-9-7-12(3-1)17(11)18(13)15/h1-9H,10H2
InChIKeyBAXQMXVQLFPXRS-UHFFFAOYSA-N
MW241.29 g/mol
LogP4.39
Rot. Bonds1

About 3-pyren-1-yl-2H-azirine

3-pyren-1-yl-2H-azirine (PubChem CID 122207976) has the molecular formula C18H11N and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-pyren-1-yl-2H-azirine.

Molecular Properties

Compound Name3-pyren-1-yl-2H-azirine
PubChem CID122207976
Molecular FormulaC18H11N
Molecular Weight241.29 g/mol
Exact Mass241.09
IUPAC Name3-pyren-1-yl-2H-azirine
SMILESc1cc2ccc3ccc(C4=NC4)c4ccc(c1)c2c34
InChIInChI=1S/C18H11N/c1-2-11-4-5-13-6-8-14(16-10-19-16)15-9-7-12(3-1)17(11)18(13)15/h1-9H,10H2
InChIKeyBAXQMXVQLFPXRS-UHFFFAOYSA-N
XLogP4.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 54.39
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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Related Compounds

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5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
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3-pyren-1-ylpyridine
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1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
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1-(8-bromonaphthalen-1-yl)pyrene
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1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
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1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
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5-pyren-1-yl-2H-tetrazole
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1-(3-pyren-2-ylphenyl)pyrene
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Frequently Asked Questions

What is the IUPAC name of 3-pyren-1-yl-2H-azirine?
The IUPAC name of 3-pyren-1-yl-2H-azirine (CID 122207976) is 3-pyren-1-yl-2H-azirine.
What is the SMILES notation for 3-pyren-1-yl-2H-azirine?
The canonical SMILES for 3-pyren-1-yl-2H-azirine is c1cc2ccc3ccc(C4=NC4)c4ccc(c1)c2c34.
What is the InChIKey of 3-pyren-1-yl-2H-azirine?
The InChIKey is BAXQMXVQLFPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N/c1-2-11-4-5-13-6-8-14(16-10-19-16)15-9-7-12(3-1)17(11)18(13)15/h1-9H,10H2.
What are the key properties of 3-pyren-1-yl-2H-azirine?
3-pyren-1-yl-2H-azirine has a molecular weight of 241.29 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-yl-2H-azirine is sourced from PubChem (CID 122207976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).