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

C9H12 — CID 102601121

IUPAC1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3/i1D3,2D3,3D3,4D,5D,6D
InChIKeyGWHJZXXIDMPWGX-ZPMNDIOMSA-N
MW132.27 g/mol
LogP2.61
Rot. Bonds3

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

1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene (PubChem CID 102601121) has the molecular formula C9H12 and a molecular weight of 132.27 g/mol. Its IUPAC name is 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene.

Molecular Properties

Compound Name1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene
PubChem CID102601121
Molecular FormulaC9H12
Molecular Weight132.27 g/mol
Exact Mass132.17
IUPAC Name1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3/i1D3,2D3,3D3,4D,5D,6D
InChIKeyGWHJZXXIDMPWGX-ZPMNDIOMSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene?
The IUPAC name of 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene (CID 102601121) is 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene.
What is the SMILES notation for 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene?
The canonical SMILES for 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene is [2H]c1c([2H])c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c([2H])c1C([2H])([2H])[2H].
What is the InChIKey of 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene?
The InChIKey is GWHJZXXIDMPWGX-ZPMNDIOMSA-N. The full InChI is InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3/i1D3,2D3,3D3,4D,5D,6D.
What are the key properties of 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene?
1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene has a molecular weight of 132.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trideuterio-3,5,6-tris(trideuteriomethyl)benzene is sourced from PubChem (CID 102601121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).