(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane

C11H12Br6 — CID 134855229

IUPAC(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
SMILESBrC1CC23C[C@@H](Br)[C@@H](Br)CC2(C[C@H]1Br)C3(Br)Br
InChIInChI=1S/C11H12Br6/c12-5-1-9-2-7(14)8(15)4-10(9,3-6(5)13)11(9,16)17/h5-8H,1-4H2/t5-,6+,7+,8?,9?,10?/m0/s1
InChIKeyFFRHFZNJYAGNLX-BNIDNGKSSA-N
MW623.64 g/mol
LogP6.10
Rot. Bonds

About (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane

(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane (PubChem CID 134855229) has the molecular formula C11H12Br6 and a molecular weight of 623.64 g/mol. Its IUPAC name is (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane.

Molecular Properties

Compound Name(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
PubChem CID134855229
Molecular FormulaC11H12Br6
Molecular Weight623.64 g/mol
Exact Mass617.60
IUPAC Name(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
SMILESBrC1CC23C[C@@H](Br)[C@@H](Br)CC2(C[C@H]1Br)C3(Br)Br
InChIInChI=1S/C11H12Br6/c12-5-1-9-2-7(14)8(15)4-10(9,3-6(5)13)11(9,16)17/h5-8H,1-4H2/t5-,6+,7+,8?,9?,10?/m0/s1
InChIKeyFFRHFZNJYAGNLX-BNIDNGKSSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 56.10
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 (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane?
The IUPAC name of (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane (CID 134855229) is (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane.
What is the SMILES notation for (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane?
The canonical SMILES for (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane is BrC1CC23C[C@@H](Br)[C@@H](Br)CC2(C[C@H]1Br)C3(Br)Br.
What is the InChIKey of (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane?
The InChIKey is FFRHFZNJYAGNLX-BNIDNGKSSA-N. The full InChI is InChI=1S/C11H12Br6/c12-5-1-9-2-7(14)8(15)4-10(9,3-6(5)13)11(9,16)17/h5-8H,1-4H2/t5-,6+,7+,8?,9?,10?/m0/s1.
What are the key properties of (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane?
(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane has a molecular weight of 623.64 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane is sourced from PubChem (CID 134855229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).