1,1,1,6,6,6-hexabromohexane

C6H8Br6 — CID 154416999

IUPAC1,1,1,6,6,6-hexabromohexane
SMILESBrC(Br)(Br)CCCCC(Br)(Br)Br
InChIInChI=1S/C6H8Br6/c7-5(8,9)3-1-2-4-6(10,11)12/h1-4H2
InChIKeyQMQCWLCVGYIFNW-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.22
Rot. Bonds3

About 1,1,1,6,6,6-hexabromohexane

1,1,1,6,6,6-hexabromohexane (PubChem CID 154416999) has the molecular formula C6H8Br6 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1,1,1,6,6,6-hexabromohexane.

Molecular Properties

Compound Name1,1,1,6,6,6-hexabromohexane
PubChem CID154416999
Molecular FormulaC6H8Br6
Molecular Weight559.55 g/mol
Exact Mass553.57
IUPAC Name1,1,1,6,6,6-hexabromohexane
SMILESBrC(Br)(Br)CCCCC(Br)(Br)Br
InChIInChI=1S/C6H8Br6/c7-5(8,9)3-1-2-4-6(10,11)12/h1-4H2
InChIKeyQMQCWLCVGYIFNW-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
1,1,1,4-tetrabromobutane
CID 12696456
silane;1,1,1-tribromopentane
CID 158012938
1,1,8,8,8-pentabromooctylbenzene
CID 141369062
triethoxy(18,18,18-tribromooctadecyl)silane
CID 140708887
2-butoxy-1-(5,5,5-tribromopentoxy)ethanol
CID 57231335
12-bromo-12-undecyltricosane
CID 88743185
2,2,19,19-tetrabromoicosanedioic acid
CID 19862640
1,1-dibromo-1-fluorohexane
CID 139643028
9-bromo-9-methylhenicosane
CID 155906452
5-bromo-5-butylnonane
CID 23146783

Frequently Asked Questions

What is the IUPAC name of 1,1,1,6,6,6-hexabromohexane?
The IUPAC name of 1,1,1,6,6,6-hexabromohexane (CID 154416999) is 1,1,1,6,6,6-hexabromohexane.
What is the SMILES notation for 1,1,1,6,6,6-hexabromohexane?
The canonical SMILES for 1,1,1,6,6,6-hexabromohexane is BrC(Br)(Br)CCCCC(Br)(Br)Br.
What is the InChIKey of 1,1,1,6,6,6-hexabromohexane?
The InChIKey is QMQCWLCVGYIFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br6/c7-5(8,9)3-1-2-4-6(10,11)12/h1-4H2.
What are the key properties of 1,1,1,6,6,6-hexabromohexane?
1,1,1,6,6,6-hexabromohexane has a molecular weight of 559.55 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,6,6,6-hexabromohexane is sourced from PubChem (CID 154416999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).