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

C12H2Br8 — CID 3032840

IUPAC1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene
SMILESBrc1ccc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H
InChIKeyNDRKXFLZSRHAJE-UHFFFAOYSA-N
MW785.38 g/mol
LogP9.45
Rot. Bonds1

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

1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene (PubChem CID 3032840) has the molecular formula C12H2Br8 and a molecular weight of 785.38 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene
PubChem CID3032840
Molecular FormulaC12H2Br8
Molecular Weight785.38 g/mol
Exact Mass777.36
IUPAC Name1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene
SMILESBrc1ccc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H
InChIKeyNDRKXFLZSRHAJE-UHFFFAOYSA-N
XLogP9.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.38
LogP ≤ 59.45
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-pentabromo-6-(2,3,4-tribromophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene (CID 3032840) is 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene is Brc1ccc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene?
The InChIKey is NDRKXFLZSRHAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene?
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene has a molecular weight of 785.38 g/mol, XLogP of 9.45, 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-(2,3,4-tribromophenyl)benzene is sourced from PubChem (CID 3032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).