1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane

C12H15Br — CID 171748613

IUPAC1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane
SMILES[2H]c1c([2H])c(Br)c([2H])c(C2([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C12H15Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2/i1D2,2D2,3D2,4D,5D2,6D2,7D,8D,9D,10D
InChIKeyKTNLLCDOFZYDDH-QPNOBYRBSA-N
MW254.25 g/mol
LogP4.50
Rot. Bonds1

About 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane

1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane (PubChem CID 171748613) has the molecular formula C12H15Br and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane.

Molecular Properties

Compound Name1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane
PubChem CID171748613
Molecular FormulaC12H15Br
Molecular Weight254.25 g/mol
Exact Mass253.13
IUPAC Name1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane
SMILES[2H]c1c([2H])c(Br)c([2H])c(C2([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C12H15Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2/i1D2,2D2,3D2,4D,5D2,6D2,7D,8D,9D,10D
InChIKeyKTNLLCDOFZYDDH-QPNOBYRBSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane?
The IUPAC name of 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane (CID 171748613) is 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane.
What is the SMILES notation for 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane?
The canonical SMILES for 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane is [2H]c1c([2H])c(Br)c([2H])c(C2([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c1[2H].
What is the InChIKey of 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane?
The InChIKey is KTNLLCDOFZYDDH-QPNOBYRBSA-N. The full InChI is InChI=1S/C12H15Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2/i1D2,2D2,3D2,4D,5D2,6D2,7D,8D,9D,10D.
What are the key properties of 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane?
1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane has a molecular weight of 254.25 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4,5,6-tetradeuteriophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexane is sourced from PubChem (CID 171748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).