1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene

C16H26 — CID 153244950

IUPAC1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene
SMILES[2H]C([2H])([2H])C([2H])(C)c1cc(C(C)(C)C)cc(C([2H])(C)C([2H])([2H])[2H])c1
InChIInChI=1S/C16H26/c1-11(2)13-8-14(12(3)4)10-15(9-13)16(5,6)7/h8-12H,1-7H3/i1D3,3D3,11D,12D
InChIKeyWSEOMINRCROEKO-OHFONPDNSA-N
MW226.43 g/mol
LogP5.23
Rot. Bonds4

About 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene

1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene (PubChem CID 153244950) has the molecular formula C16H26 and a molecular weight of 226.43 g/mol. Its IUPAC name is 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene
PubChem CID153244950
Molecular FormulaC16H26
Molecular Weight226.43 g/mol
Exact Mass226.25
IUPAC Name1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene
SMILES[2H]C([2H])([2H])C([2H])(C)c1cc(C(C)(C)C)cc(C([2H])(C)C([2H])([2H])[2H])c1
InChIInChI=1S/C16H26/c1-11(2)13-8-14(12(3)4)10-15(9-13)16(5,6)7/h8-12H,1-7H3/i1D3,3D3,11D,12D
InChIKeyWSEOMINRCROEKO-OHFONPDNSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-bis(2-deuteriopropan-2-yl)-2-methylbenzene;5-tert-butyl-1,3-bis(2-deuteriopropan-2-yl)-2-methylbenzene;1-(2-deuteriopropan-2-yl)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)benzene;2-methyl-1,3,5-tris(1,1,1,2-tetradeuteriopropan-2-yl)benzene
CID 167665468
1-(3,5-ditert-butylphenyl)ethyl-trimethylsilane
CID 174954142
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene
CID 162248027
6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium
CID 161308245
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
CID 157217338
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
bis[4-tert-butyl-2,6-bis(trideuteriomethyl)phenyl]iodanium
CID 175898268
1,3-ditert-butyl-5-(2,2,5-trimethylhexan-3-yl)benzene;methane
CID 145222909
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene (CID 153244950) is 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene is [2H]C([2H])([2H])C([2H])(C)c1cc(C(C)(C)C)cc(C([2H])(C)C([2H])([2H])[2H])c1.
What is the InChIKey of 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene?
The InChIKey is WSEOMINRCROEKO-OHFONPDNSA-N. The full InChI is InChI=1S/C16H26/c1-11(2)13-8-14(12(3)4)10-15(9-13)16(5,6)7/h8-12H,1-7H3/i1D3,3D3,11D,12D.
What are the key properties of 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene?
1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene has a molecular weight of 226.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene is sourced from PubChem (CID 153244950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).