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

C12H2Br8O — CID 72941821

IUPAC1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene
SMILESBrc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1Br
InChIInChI=1S/C12H2Br8O/c13-3-1-2-4(14)11(5(3)15)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H
InChIKeyJWMXGEPFVCRXQR-UHFFFAOYSA-N
MW801.38 g/mol
LogP9.58
Rot. Bonds2

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

1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene (PubChem CID 72941821) has the molecular formula C12H2Br8O and a molecular weight of 801.38 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene
PubChem CID72941821
Molecular FormulaC12H2Br8O
Molecular Weight801.38 g/mol
Exact Mass793.36
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene
SMILESBrc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1Br
InChIInChI=1S/C12H2Br8O/c13-3-1-2-4(14)11(5(3)15)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H
InChIKeyJWMXGEPFVCRXQR-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.38
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,3,6-tribromophenoxy)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-(2,3,6-tribromophenoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene (CID 72941821) is 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene is Brc1ccc(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene?
The InChIKey is JWMXGEPFVCRXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br8O/c13-3-1-2-4(14)11(5(3)15)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene?
1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene has a molecular weight of 801.38 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-(2,3,6-tribromophenoxy)benzene is sourced from PubChem (CID 72941821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).