1,2,4,5,7,9-hexabromocyclododecane

C12H18Br6 — CID 174618529

IUPAC1,2,4,5,7,9-hexabromocyclododecane
SMILESBrC1CCCC(Br)C(Br)CC(Br)C(Br)CC(Br)C1
InChIInChI=1S/C12H18Br6/c13-7-2-1-3-9(15)11(17)6-12(18)10(16)5-8(14)4-7/h7-12H,1-6H2
InChIKeyAMOUCBZHNCAHQG-UHFFFAOYSA-N
MW641.70 g/mol
LogP6.92
Rot. Bonds

About 1,2,4,5,7,9-hexabromocyclododecane

1,2,4,5,7,9-hexabromocyclododecane (PubChem CID 174618529) has the molecular formula C12H18Br6 and a molecular weight of 641.70 g/mol. Its IUPAC name is 1,2,4,5,7,9-hexabromocyclododecane.

Molecular Properties

Compound Name1,2,4,5,7,9-hexabromocyclododecane
PubChem CID174618529
Molecular FormulaC12H18Br6
Molecular Weight641.70 g/mol
Exact Mass635.65
IUPAC Name1,2,4,5,7,9-hexabromocyclododecane
SMILESBrC1CCCC(Br)C(Br)CC(Br)C(Br)CC(Br)C1
InChIInChI=1S/C12H18Br6/c13-7-2-1-3-9(15)11(17)6-12(18)10(16)5-8(14)4-7/h7-12H,1-6H2
InChIKeyAMOUCBZHNCAHQG-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,6,9,10-hexabromocyclododecane
CID 19981637
1,2-dibromocyclodecane
CID 73175476
1,2-dibromocyclododecane
CID 13111000
trans-(1R,3R)-1-bromo-3-chlorocyclohexane
CID 130836761
cis-(1R,3S)-1-bromo-3-methylcyclohexane
CID 12768448
1,2,5,6,9,10-hexabromocyclooctadecane
CID 101354867
1-bromo-3-prop-2-enylcyclohexane
CID 64508046
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
CID 177386229
3-bromo-9-azabicyclo[3.3.1]nonane
CID 171936273
3-bromocyclohexane-1-carboxylic acid;indigane
CID 173230710
trans-(1S,2S)-2-bromocyclopentan-1-amine
CID 95970386
1,3-dibromo-5-chlorocyclohexane
CID 122583607

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,7,9-hexabromocyclododecane?
The IUPAC name of 1,2,4,5,7,9-hexabromocyclododecane (CID 174618529) is 1,2,4,5,7,9-hexabromocyclododecane.
What is the SMILES notation for 1,2,4,5,7,9-hexabromocyclododecane?
The canonical SMILES for 1,2,4,5,7,9-hexabromocyclododecane is BrC1CCCC(Br)C(Br)CC(Br)C(Br)CC(Br)C1.
What is the InChIKey of 1,2,4,5,7,9-hexabromocyclododecane?
The InChIKey is AMOUCBZHNCAHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br6/c13-7-2-1-3-9(15)11(17)6-12(18)10(16)5-8(14)4-7/h7-12H,1-6H2.
What are the key properties of 1,2,4,5,7,9-hexabromocyclododecane?
1,2,4,5,7,9-hexabromocyclododecane has a molecular weight of 641.70 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,7,9-hexabromocyclododecane is sourced from PubChem (CID 174618529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).