1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene

C15H24 — CID 170931178

IUPAC1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene
SMILES[2H]C([2H])(C)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])C)cc(C([2H])([2H])C([2H])([2H])C)c1
InChIInChI=1S/C15H24/c1-4-7-13-10-14(8-5-2)12-15(11-13)9-6-3/h10-12H,4-9H2,1-3H3/i4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyMSUBBMNPXKLJEW-YSGWUIRQSA-N
MW216.43 g/mol
LogP4.54
Rot. Bonds6

About 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene

1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene (PubChem CID 170931178) has the molecular formula C15H24 and a molecular weight of 216.43 g/mol. Its IUPAC name is 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene.

Molecular Properties

Compound Name1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene
PubChem CID170931178
Molecular FormulaC15H24
Molecular Weight216.43 g/mol
Exact Mass216.26
IUPAC Name1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene
SMILES[2H]C([2H])(C)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])C)cc(C([2H])([2H])C([2H])([2H])C)c1
InChIInChI=1S/C15H24/c1-4-7-13-10-14(8-5-2)12-15(11-13)9-6-3/h10-12H,4-9H2,1-3H3/i4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyMSUBBMNPXKLJEW-YSGWUIRQSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene?
The IUPAC name of 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene (CID 170931178) is 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene.
What is the SMILES notation for 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene?
The canonical SMILES for 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene is [2H]C([2H])(C)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])C)cc(C([2H])([2H])C([2H])([2H])C)c1.
What is the InChIKey of 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene?
The InChIKey is MSUBBMNPXKLJEW-YSGWUIRQSA-N. The full InChI is InChI=1S/C15H24/c1-4-7-13-10-14(8-5-2)12-15(11-13)9-6-3/h10-12H,4-9H2,1-3H3/i4D2,5D2,6D2,7D2,8D2,9D2.
What are the key properties of 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene?
1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene has a molecular weight of 216.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1,1,2,2-tetradeuteriopropyl)benzene is sourced from PubChem (CID 170931178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).