1,2,3,4,5-pentabromo-6-ethylbenzene

C8H5Br5 — CID 6800

IUPAC1,2,3,4,5-pentabromo-6-ethylbenzene
SMILESCCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeyFIAXCDIQXHJNIX-UHFFFAOYSA-N
MW500.65 g/mol
LogP6.06
Rot. Bonds1

About 1,2,3,4,5-pentabromo-6-ethylbenzene

1,2,3,4,5-pentabromo-6-ethylbenzene (PubChem CID 6800) has the molecular formula C8H5Br5 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-ethylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-ethylbenzene
PubChem CID6800
Molecular FormulaC8H5Br5
Molecular Weight500.65 g/mol
Exact Mass495.63
IUPAC Name1,2,3,4,5-pentabromo-6-ethylbenzene
SMILESCCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeyFIAXCDIQXHJNIX-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.06
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-ethylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

Pbb 153
CID 42948
Pentabromotoluene
CID 6906
Decabromodiphenylethane
CID 10985889
2,2',3,3',4,4',5,6,6'-Nonabromobiphenyl
CID 34004
Decabromobiphenyl
CID 26164
Octabromobiphenyl
CID 3032840
2,2',4,5,5'-Pentabromobiphenyl
CID 49996
2,2',3,4,4',5,5'-Heptabromobiphenyl
CID 49972
2,2',3,3',4,4',5,5'-Octabromobiphenyl
CID 119294
2,2',3,3',4,4',5,5',6-Nonabromobiphenyl
CID 154397
2,3,4,5-Tetrabromobiphenyl
CID 189285
2,3',4,4',5,5'-Hexabromobiphenyl
CID 108023

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-ethylbenzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-ethylbenzene (CID 6800) is 1,2,3,4,5-pentabromo-6-ethylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-ethylbenzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-ethylbenzene is CCc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-ethylbenzene?
The InChIKey is FIAXCDIQXHJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3.
What are the key properties of 1,2,3,4,5-pentabromo-6-ethylbenzene?
1,2,3,4,5-pentabromo-6-ethylbenzene has a molecular weight of 500.65 g/mol, XLogP of 6.06, 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-ethylbenzene is sourced from PubChem (CID 6800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).