1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene

C12H4Br6 — CID 22023651

IUPAC1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene
SMILESBrc1ccccc1-c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C12H4Br6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
InChIKeyDJHWAIPYZDRNMH-UHFFFAOYSA-N
MW627.59 g/mol
LogP7.93
Rot. Bonds1

About 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene

1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene (PubChem CID 22023651) has the molecular formula C12H4Br6 and a molecular weight of 627.59 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene
PubChem CID22023651
Molecular FormulaC12H4Br6
Molecular Weight627.59 g/mol
Exact Mass621.54
IUPAC Name1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene
SMILESBrc1ccccc1-c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C12H4Br6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
InChIKeyDJHWAIPYZDRNMH-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 57.93
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'}

Analyze 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene (CID 22023651) is 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene is Brc1ccccc1-c1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene?
The InChIKey is DJHWAIPYZDRNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene?
1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene has a molecular weight of 627.59 g/mol, XLogP of 7.93, 1 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-pentabromo-6-(2-bromophenyl)benzene is sourced from PubChem (CID 22023651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).