1,2,4,5-tetradeuteriobenzene

C6H6 — CID 45052197

IUPAC1,2,4,5-tetradeuteriobenzene
SMILES[2H]c1cc([2H])c([2H])cc1[2H]
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D,6D
InChIKeyUHOVQNZJYSORNB-NMRLXUNGSA-N
MW82.14 g/mol
LogP1.69
Rot. Bonds

About 1,2,4,5-tetradeuteriobenzene

1,2,4,5-tetradeuteriobenzene (PubChem CID 45052197) has the molecular formula C6H6 and a molecular weight of 82.14 g/mol. Its IUPAC name is 1,2,4,5-tetradeuteriobenzene.

Molecular Properties

Compound Name1,2,4,5-tetradeuteriobenzene
PubChem CID45052197
Molecular FormulaC6H6
Molecular Weight82.14 g/mol
Exact Mass82.07
IUPAC Name1,2,4,5-tetradeuteriobenzene
SMILES[2H]c1cc([2H])c([2H])cc1[2H]
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D,6D
InChIKeyUHOVQNZJYSORNB-NMRLXUNGSA-N
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.14
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,4,5-tetradeuteriobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetradeuteriobenzene?
The IUPAC name of 1,2,4,5-tetradeuteriobenzene (CID 45052197) is 1,2,4,5-tetradeuteriobenzene.
What is the SMILES notation for 1,2,4,5-tetradeuteriobenzene?
The canonical SMILES for 1,2,4,5-tetradeuteriobenzene is [2H]c1cc([2H])c([2H])cc1[2H].
What is the InChIKey of 1,2,4,5-tetradeuteriobenzene?
The InChIKey is UHOVQNZJYSORNB-NMRLXUNGSA-N. The full InChI is InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D,6D.
What are the key properties of 1,2,4,5-tetradeuteriobenzene?
1,2,4,5-tetradeuteriobenzene has a molecular weight of 82.14 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetradeuteriobenzene is sourced from PubChem (CID 45052197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).