1,2,4-tribromo-3-(2,3-dibromophenyl)benzene

C12H5Br5 — CID 90479445

IUPAC1,2,4-tribromo-3-(2,3-dibromophenyl)benzene
SMILESBrc1cccc(-c2c(Br)ccc(Br)c2Br)c1Br
InChIInChI=1S/C12H5Br5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H
InChIKeyPJPYYSSYSIGUQQ-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.17
Rot. Bonds1

About 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene

1,2,4-tribromo-3-(2,3-dibromophenyl)benzene (PubChem CID 90479445) has the molecular formula C12H5Br5 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene.

Molecular Properties

Compound Name1,2,4-tribromo-3-(2,3-dibromophenyl)benzene
PubChem CID90479445
Molecular FormulaC12H5Br5
Molecular Weight548.69 g/mol
Exact Mass543.63
IUPAC Name1,2,4-tribromo-3-(2,3-dibromophenyl)benzene
SMILESBrc1cccc(-c2c(Br)ccc(Br)c2Br)c1Br
InChIInChI=1S/C12H5Br5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H
InChIKeyPJPYYSSYSIGUQQ-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene?
The IUPAC name of 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene (CID 90479445) is 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene.
What is the SMILES notation for 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene?
The canonical SMILES for 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene is Brc1cccc(-c2c(Br)ccc(Br)c2Br)c1Br.
What is the InChIKey of 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene?
The InChIKey is PJPYYSSYSIGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H.
What are the key properties of 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene?
1,2,4-tribromo-3-(2,3-dibromophenyl)benzene has a molecular weight of 548.69 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-3-(2,3-dibromophenyl)benzene is sourced from PubChem (CID 90479445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).