2,3-dibromopentacene

C22H12Br2 — CID 22061719

IUPAC2,3-dibromopentacene
SMILESBrc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1Br
InChIInChI=1S/C22H12Br2/c23-21-11-19-9-17-7-15-5-13-3-1-2-4-14(13)6-16(15)8-18(17)10-20(19)12-22(21)24/h1-12H
InChIKeyQEXUVKADHJRENW-UHFFFAOYSA-N
MW436.15 g/mol
LogP7.82
Rot. Bonds

About 2,3-dibromopentacene

2,3-dibromopentacene (PubChem CID 22061719) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 2,3-dibromopentacene.

Molecular Properties

Compound Name2,3-dibromopentacene
PubChem CID22061719
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name2,3-dibromopentacene
SMILESBrc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1Br
InChIInChI=1S/C22H12Br2/c23-21-11-19-9-17-7-15-5-13-3-1-2-4-14(13)6-16(15)8-18(17)10-20(19)12-22(21)24/h1-12H
InChIKeyQEXUVKADHJRENW-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopentacene?
The IUPAC name of 2,3-dibromopentacene (CID 22061719) is 2,3-dibromopentacene.
What is the SMILES notation for 2,3-dibromopentacene?
The canonical SMILES for 2,3-dibromopentacene is Brc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1Br.
What is the InChIKey of 2,3-dibromopentacene?
The InChIKey is QEXUVKADHJRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-21-11-19-9-17-7-15-5-13-3-1-2-4-14(13)6-16(15)8-18(17)10-20(19)12-22(21)24/h1-12H.
What are the key properties of 2,3-dibromopentacene?
2,3-dibromopentacene 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 2,3-dibromopentacene is sourced from PubChem (CID 22061719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).