Pyrene

C16H10 — CID 31423

IUPACpyrene
SMILESC1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
InChIInChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChIKeyBBEAQIROQSPTKN-UHFFFAOYSA-N
MW202.25 g/mol
LogP4.90
Rot. Bonds

About Pyrene

Pyrene (PubChem CID 31423) has the molecular formula C16H10 and a molecular weight of 202.25 g/mol. Its IUPAC name is pyrene.

Molecular Properties

Compound NamePyrene
PubChem CID31423
Molecular FormulaC16H10
Molecular Weight202.25 g/mol
Exact Mass202.08
IUPAC Namepyrene
SMILESC1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
InChIInChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChIKeyBBEAQIROQSPTKN-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity217

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Naphthalene
CID 931
Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
1-Methylnaphthalene
CID 7002
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(E)Pyrene
CID 9128
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158
Acenaphthylene
CID 9161

Frequently Asked Questions

What is the IUPAC name of Pyrene?
The IUPAC name of Pyrene (CID 31423) is pyrene.
What is the SMILES notation for Pyrene?
The canonical SMILES for Pyrene is C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2.
What is the InChIKey of Pyrene?
The InChIKey is BBEAQIROQSPTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H.
What are the key properties of Pyrene?
Pyrene has a molecular weight of 202.25 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrene is sourced from PubChem (CID 31423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).