1,2-dibromopicene

C22H12Br2 — CID 90833242

IUPAC1,2-dibromopicene
SMILESBrc1ccc2ccc3c4ccc5ccccc5c4ccc3c2c1Br
InChIInChI=1S/C22H12Br2/c23-20-12-7-14-6-9-18-17-8-5-13-3-1-2-4-15(13)16(17)10-11-19(18)21(14)22(20)24/h1-12H
InChIKeyKSZFLMCJIWERKI-UHFFFAOYSA-N
MW436.15 g/mol
LogP7.82
Rot. Bonds

About 1,2-dibromopicene

1,2-dibromopicene (PubChem CID 90833242) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 1,2-dibromopicene.

Molecular Properties

Compound Name1,2-dibromopicene
PubChem CID90833242
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name1,2-dibromopicene
SMILESBrc1ccc2ccc3c4ccc5ccccc5c4ccc3c2c1Br
InChIInChI=1S/C22H12Br2/c23-20-12-7-14-6-9-18-17-8-5-13-3-1-2-4-15(13)16(17)10-11-19(18)21(14)22(20)24/h1-12H
InChIKeyKSZFLMCJIWERKI-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.15
LogP ≤ 57.82
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-dibromopicene?
The IUPAC name of 1,2-dibromopicene (CID 90833242) is 1,2-dibromopicene.
What is the SMILES notation for 1,2-dibromopicene?
The canonical SMILES for 1,2-dibromopicene is Brc1ccc2ccc3c4ccc5ccccc5c4ccc3c2c1Br.
What is the InChIKey of 1,2-dibromopicene?
The InChIKey is KSZFLMCJIWERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-20-12-7-14-6-9-18-17-8-5-13-3-1-2-4-15(13)16(17)10-11-19(18)21(14)22(20)24/h1-12H.
What are the key properties of 1,2-dibromopicene?
1,2-dibromopicene has a molecular weight of 436.15 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromopicene is sourced from PubChem (CID 90833242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).