1,2,4,6,9,10-hexabromocyclododecane

C12H18Br6 — CID 19981637

IUPAC1,2,4,6,9,10-hexabromocyclododecane
SMILESBrC1CCC(Br)C(Br)CCC(Br)C(Br)CC(Br)C1
InChIInChI=1S/C12H18Br6/c13-7-1-2-9(15)10(16)3-4-11(17)12(18)6-8(14)5-7/h7-12H,1-6H2
InChIKeyHDNVIMHFJQIECL-UHFFFAOYSA-N
MW641.70 g/mol
LogP6.92
Rot. Bonds

About 1,2,4,6,9,10-hexabromocyclododecane

1,2,4,6,9,10-hexabromocyclododecane (PubChem CID 19981637) has the molecular formula C12H18Br6 and a molecular weight of 641.70 g/mol. Its IUPAC name is 1,2,4,6,9,10-hexabromocyclododecane.

Molecular Properties

Compound Name1,2,4,6,9,10-hexabromocyclododecane
PubChem CID19981637
Molecular FormulaC12H18Br6
Molecular Weight641.70 g/mol
Exact Mass635.65
IUPAC Name1,2,4,6,9,10-hexabromocyclododecane
SMILESBrC1CCC(Br)C(Br)CCC(Br)C(Br)CC(Br)C1
InChIInChI=1S/C12H18Br6/c13-7-1-2-9(15)10(16)3-4-11(17)12(18)6-8(14)5-7/h7-12H,1-6H2
InChIKeyHDNVIMHFJQIECL-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'}

Analyze 1,2,4,6,9,10-hexabromocyclododecane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,9,10-hexabromocyclododecane?
The IUPAC name of 1,2,4,6,9,10-hexabromocyclododecane (CID 19981637) is 1,2,4,6,9,10-hexabromocyclododecane.
What is the SMILES notation for 1,2,4,6,9,10-hexabromocyclododecane?
The canonical SMILES for 1,2,4,6,9,10-hexabromocyclododecane is BrC1CCC(Br)C(Br)CCC(Br)C(Br)CC(Br)C1.
What is the InChIKey of 1,2,4,6,9,10-hexabromocyclododecane?
The InChIKey is HDNVIMHFJQIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br6/c13-7-1-2-9(15)10(16)3-4-11(17)12(18)6-8(14)5-7/h7-12H,1-6H2.
What are the key properties of 1,2,4,6,9,10-hexabromocyclododecane?
1,2,4,6,9,10-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 1,2,4,6,9,10-hexabromocyclododecane is sourced from PubChem (CID 19981637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).