1,1,2,2,3,3,4,4-octabromocyclohexane

C6H4Br8 — CID 174991321

IUPAC1,1,2,2,3,3,4,4-octabromocyclohexane
SMILESBrC1(Br)CCC(Br)(Br)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C6H4Br8/c7-3(8)1-2-4(9,10)6(13,14)5(3,11)12/h1-2H2
InChIKeyYFSGZIMHPWFNPJ-UHFFFAOYSA-N
MW715.33 g/mol
LogP6.72
Rot. Bonds

About 1,1,2,2,3,3,4,4-octabromocyclohexane

1,1,2,2,3,3,4,4-octabromocyclohexane (PubChem CID 174991321) has the molecular formula C6H4Br8 and a molecular weight of 715.33 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octabromocyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octabromocyclohexane
PubChem CID174991321
Molecular FormulaC6H4Br8
Molecular Weight715.33 g/mol
Exact Mass707.38
IUPAC Name1,1,2,2,3,3,4,4-octabromocyclohexane
SMILESBrC1(Br)CCC(Br)(Br)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C6H4Br8/c7-3(8)1-2-4(9,10)6(13,14)5(3,11)12/h1-2H2
InChIKeyYFSGZIMHPWFNPJ-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.33
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octabromocyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4-octabromocyclohexane (CID 174991321) is 1,1,2,2,3,3,4,4-octabromocyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octabromocyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4-octabromocyclohexane is BrC1(Br)CCC(Br)(Br)C(Br)(Br)C1(Br)Br.
What is the InChIKey of 1,1,2,2,3,3,4,4-octabromocyclohexane?
The InChIKey is YFSGZIMHPWFNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br8/c7-3(8)1-2-4(9,10)6(13,14)5(3,11)12/h1-2H2.
What are the key properties of 1,1,2,2,3,3,4,4-octabromocyclohexane?
1,1,2,2,3,3,4,4-octabromocyclohexane has a molecular weight of 715.33 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octabromocyclohexane is sourced from PubChem (CID 174991321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).