1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene

C12H18 — CID 6914134

IUPAC1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyYUWFEBAXEOLKSG-NBDUPMGQSA-N
MW180.39 g/mol
LogP3.54
Rot. Bonds6

About 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene

1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene (PubChem CID 6914134) has the molecular formula C12H18 and a molecular weight of 180.39 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene
PubChem CID6914134
Molecular FormulaC12H18
Molecular Weight180.39 g/mol
Exact Mass180.25
IUPAC Name1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3
InChIKeyYUWFEBAXEOLKSG-NBDUPMGQSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene (CID 6914134) is 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene is [2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1C([2H])([2H])[2H].
What is the InChIKey of 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene?
The InChIKey is YUWFEBAXEOLKSG-NBDUPMGQSA-N. The full InChI is InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3.
What are the key properties of 1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene?
1,2,3,4,5,6-hexakis(trideuteriomethyl)benzene has a molecular weight of 180.39 g/mol, XLogP of 3.54, 6 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-hexakis(trideuteriomethyl)benzene is sourced from PubChem (CID 6914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).