1,2,3,4,5,6,7,8,9,10-decabromocyclododecane

C12H14Br10 — CID 175081059

IUPAC1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
SMILESBrC1CCC(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C1Br
InChIInChI=1S/C12H14Br10/c13-3-1-2-4(14)6(16)8(18)10(20)12(22)11(21)9(19)7(17)5(3)15/h3-12H,1-2H2
InChIKeyBQZJJOVUIFQDDC-UHFFFAOYSA-N
MW957.28 g/mol
LogP8.42
Rot. Bonds

About 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane

1,2,3,4,5,6,7,8,9,10-decabromocyclododecane (PubChem CID 175081059) has the molecular formula C12H14Br10 and a molecular weight of 957.28 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
PubChem CID175081059
Molecular FormulaC12H14Br10
Molecular Weight957.28 g/mol
Exact Mass947.29
IUPAC Name1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
SMILESBrC1CCC(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C1Br
InChIInChI=1S/C12H14Br10/c13-3-1-2-4(14)6(16)8(18)10(20)12(22)11(21)9(19)7(17)5(3)15/h3-12H,1-2H2
InChIKeyBQZJJOVUIFQDDC-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.28
LogP ≤ 58.42
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 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane (CID 175081059) is 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane is BrC1CCC(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C(Br)C1Br.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane?
The InChIKey is BQZJJOVUIFQDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br10/c13-3-1-2-4(14)6(16)8(18)10(20)12(22)11(21)9(19)7(17)5(3)15/h3-12H,1-2H2.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane?
1,2,3,4,5,6,7,8,9,10-decabromocyclododecane has a molecular weight of 957.28 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decabromocyclododecane is sourced from PubChem (CID 175081059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).