1,2,3,4,5-pentabromobenzene

C6HBr5 — CID 11854

IUPAC1,2,3,4,5-pentabromobenzene
SMILESBrc1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKeyLLVVSBBXENOOQY-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.50
Rot. Bonds

About 1,2,3,4,5-pentabromobenzene

1,2,3,4,5-pentabromobenzene (PubChem CID 11854) has the molecular formula C6HBr5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromobenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromobenzene
PubChem CID11854
Molecular FormulaC6HBr5
Molecular Weight472.59 g/mol
Exact Mass467.60
IUPAC Name1,2,3,4,5-pentabromobenzene
SMILESBrc1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKeyLLVVSBBXENOOQY-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromobenzene?
The IUPAC name of 1,2,3,4,5-pentabromobenzene (CID 11854) is 1,2,3,4,5-pentabromobenzene.
What is the SMILES notation for 1,2,3,4,5-pentabromobenzene?
The canonical SMILES for 1,2,3,4,5-pentabromobenzene is Brc1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromobenzene?
The InChIKey is LLVVSBBXENOOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H.
What are the key properties of 1,2,3,4,5-pentabromobenzene?
1,2,3,4,5-pentabromobenzene has a molecular weight of 472.59 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromobenzene is sourced from PubChem (CID 11854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).