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

C12H3Br7 — CID 90478698

IUPAC1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene
SMILESBrc1cc(Br)cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H3Br7/c13-5-1-4(2-6(14)3-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
InChIKeyFERSPRIXLHELTC-UHFFFAOYSA-N
MW706.48 g/mol
LogP8.69
Rot. Bonds1

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

1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene (PubChem CID 90478698) has the molecular formula C12H3Br7 and a molecular weight of 706.48 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene
PubChem CID90478698
Molecular FormulaC12H3Br7
Molecular Weight706.48 g/mol
Exact Mass699.45
IUPAC Name1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene
SMILESBrc1cc(Br)cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c1
InChIInChI=1S/C12H3Br7/c13-5-1-4(2-6(14)3-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
InChIKeyFERSPRIXLHELTC-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 58.69
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-(3,5-dibromophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene (CID 90478698) is 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene is Brc1cc(Br)cc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c1.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene?
The InChIKey is FERSPRIXLHELTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br7/c13-5-1-4(2-6(14)3-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H.
What are the key properties of 1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene?
1,2,3,4,5-pentabromo-6-(3,5-dibromophenyl)benzene has a molecular weight of 706.48 g/mol, XLogP of 8.69, 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-(3,5-dibromophenyl)benzene is sourced from PubChem (CID 90478698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).