1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane

C12H2Br14O — CID 87992582

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane
SMILESBrc1ccc(OC2(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C2(Br)Br)c(Br)c1Br
InChIInChI=1S/C12H2Br14O/c13-3-1-2-4(6(15)5(3)14)27-12(26)10(22,23)8(18,19)7(16,17)9(20,21)11(12,24)25/h1-2H
InChIKeyBIOQBIBXEMBZPM-UHFFFAOYSA-N
MW1280.80 g/mol
LogP11.89
Rot. Bonds2

About 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane

1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane (PubChem CID 87992582) has the molecular formula C12H2Br14O and a molecular weight of 1280.80 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane
PubChem CID87992582
Molecular FormulaC12H2Br14O
Molecular Weight1280.80 g/mol
Exact Mass1266.87
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane
SMILESBrc1ccc(OC2(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C2(Br)Br)c(Br)c1Br
InChIInChI=1S/C12H2Br14O/c13-3-1-2-4(6(15)5(3)14)27-12(26)10(22,23)8(18,19)7(16,17)9(20,21)11(12,24)25/h1-2H
InChIKeyBIOQBIBXEMBZPM-UHFFFAOYSA-N
XLogP11.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.80
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane (CID 87992582) is 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane is Brc1ccc(OC2(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C(Br)(Br)C2(Br)Br)c(Br)c1Br.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane?
The InChIKey is BIOQBIBXEMBZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br14O/c13-3-1-2-4(6(15)5(3)14)27-12(26)10(22,23)8(18,19)7(16,17)9(20,21)11(12,24)25/h1-2H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane?
1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane has a molecular weight of 1280.80 g/mol, XLogP of 11.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecabromo-6-(2,3,4-tribromophenoxy)cyclohexane is sourced from PubChem (CID 87992582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).