1,2-dibromopyrene

C16H8Br2 — CID 22451004

IUPAC1,2-dibromopyrene
SMILESBrc1cc2ccc3cccc4ccc(c1Br)c2c34
InChIInChI=1S/C16H8Br2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8H
InChIKeyRSTNHMQIXLXPJV-UHFFFAOYSA-N
MW360.05 g/mol
LogP6.11
Rot. Bonds

About 1,2-dibromopyrene

1,2-dibromopyrene (PubChem CID 22451004) has the molecular formula C16H8Br2 and a molecular weight of 360.05 g/mol. Its IUPAC name is 1,2-dibromopyrene.

Molecular Properties

Compound Name1,2-dibromopyrene
PubChem CID22451004
Molecular FormulaC16H8Br2
Molecular Weight360.05 g/mol
Exact Mass357.90
IUPAC Name1,2-dibromopyrene
SMILESBrc1cc2ccc3cccc4ccc(c1Br)c2c34
InChIInChI=1S/C16H8Br2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8H
InChIKeyRSTNHMQIXLXPJV-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 1,2-dibromopyrene?
The IUPAC name of 1,2-dibromopyrene (CID 22451004) is 1,2-dibromopyrene.
What is the SMILES notation for 1,2-dibromopyrene?
The canonical SMILES for 1,2-dibromopyrene is Brc1cc2ccc3cccc4ccc(c1Br)c2c34.
What is the InChIKey of 1,2-dibromopyrene?
The InChIKey is RSTNHMQIXLXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8H.
What are the key properties of 1,2-dibromopyrene?
1,2-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 1,2-dibromopyrene is sourced from PubChem (CID 22451004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).