(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane

C11H12Br4 — CID 117071048

IUPAC(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
SMILESBrC1(Br)[C@@H]2CC34CCCC3(C[C@@H]21)C4(Br)Br
InChIInChI=1S/C11H12Br4/c12-10(13)6-4-8-2-1-3-9(8,5-7(6)10)11(8,14)15/h6-7H,1-5H2/t6-,7+,8?,9?
InChIKeySHUNOWAARWMKLM-QPIHLSAKSA-N
MW463.83 g/mol
LogP5.17
Rot. Bonds

About (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane

(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane (PubChem CID 117071048) has the molecular formula C11H12Br4 and a molecular weight of 463.83 g/mol. Its IUPAC name is (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane.

Molecular Properties

Compound Name(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
PubChem CID117071048
Molecular FormulaC11H12Br4
Molecular Weight463.83 g/mol
Exact Mass459.77
IUPAC Name(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
SMILESBrC1(Br)[C@@H]2CC34CCCC3(C[C@@H]21)C4(Br)Br
InChIInChI=1S/C11H12Br4/c12-10(13)6-4-8-2-1-3-9(8,5-7(6)10)11(8,14)15/h6-7H,1-5H2/t6-,7+,8?,9?
InChIKeySHUNOWAARWMKLM-QPIHLSAKSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.83
LogP ≤ 55.17
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 (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane?
The IUPAC name of (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane (CID 117071048) is (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane.
What is the SMILES notation for (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane?
The canonical SMILES for (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane is BrC1(Br)[C@@H]2CC34CCCC3(C[C@@H]21)C4(Br)Br.
What is the InChIKey of (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane?
The InChIKey is SHUNOWAARWMKLM-QPIHLSAKSA-N. The full InChI is InChI=1S/C11H12Br4/c12-10(13)6-4-8-2-1-3-9(8,5-7(6)10)11(8,14)15/h6-7H,1-5H2/t6-,7+,8?,9?.
What are the key properties of (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane?
(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane has a molecular weight of 463.83 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane is sourced from PubChem (CID 117071048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).