1,2,3,4,5,6-hexabromobenzene

C6Br6 — CID 6905

IUPAC1,2,3,4,5,6-hexabromobenzene
SMILESBrc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyCAYGQBVSOZLICD-UHFFFAOYSA-N
MW551.49 g/mol
LogP6.26
Rot. Bonds

About 1,2,3,4,5,6-hexabromobenzene

1,2,3,4,5,6-hexabromobenzene (PubChem CID 6905) has the molecular formula C6Br6 and a molecular weight of 551.49 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexabromobenzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexabromobenzene
PubChem CID6905
Molecular FormulaC6Br6
Molecular Weight551.49 g/mol
Exact Mass545.51
IUPAC Name1,2,3,4,5,6-hexabromobenzene
SMILESBrc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyCAYGQBVSOZLICD-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.26
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 1,2,3,4,5,6-hexabromobenzene?
The IUPAC name of 1,2,3,4,5,6-hexabromobenzene (CID 6905) is 1,2,3,4,5,6-hexabromobenzene.
What is the SMILES notation for 1,2,3,4,5,6-hexabromobenzene?
The canonical SMILES for 1,2,3,4,5,6-hexabromobenzene is Brc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5,6-hexabromobenzene?
The InChIKey is CAYGQBVSOZLICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9.
What are the key properties of 1,2,3,4,5,6-hexabromobenzene?
1,2,3,4,5,6-hexabromobenzene has a molecular weight of 551.49 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexabromobenzene is sourced from PubChem (CID 6905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).