4,9-dibromopyrene

C16H8Br2 — CID 14340038

IUPAC4,9-dibromopyrene
SMILESBrc1cc2cccc3c(Br)cc4cccc1c4c23
InChIInChI=1S/C16H8Br2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8H
InChIKeyZUFYGTPVTAURPF-UHFFFAOYSA-N
MW360.05 g/mol
LogP6.11
Rot. Bonds

About 4,9-dibromopyrene

4,9-dibromopyrene (PubChem CID 14340038) has the molecular formula C16H8Br2 and a molecular weight of 360.05 g/mol. Its IUPAC name is 4,9-dibromopyrene.

Molecular Properties

Compound Name4,9-dibromopyrene
PubChem CID14340038
Molecular FormulaC16H8Br2
Molecular Weight360.05 g/mol
Exact Mass357.90
IUPAC Name4,9-dibromopyrene
SMILESBrc1cc2cccc3c(Br)cc4cccc1c4c23
InChIInChI=1S/C16H8Br2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8H
InChIKeyZUFYGTPVTAURPF-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.05
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 4,9-dibromopyrene?
The IUPAC name of 4,9-dibromopyrene (CID 14340038) is 4,9-dibromopyrene.
What is the SMILES notation for 4,9-dibromopyrene?
The canonical SMILES for 4,9-dibromopyrene is Brc1cc2cccc3c(Br)cc4cccc1c4c23.
What is the InChIKey of 4,9-dibromopyrene?
The InChIKey is ZUFYGTPVTAURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2/c17-13-8-10-4-2-6-12-14(18)7-9-3-1-5-11(13)15(9)16(10)12/h1-8H.
What are the key properties of 4,9-dibromopyrene?
4,9-dibromopyrene has a molecular weight of 360.05 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibromopyrene is sourced from PubChem (CID 14340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).