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

C16H26 — CID 162248027

IUPAC2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene
SMILES[2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C16H26/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7/h8-12H,1-7H3/i1D3,2D3,3D3,4D3,11D,12D
InChIKeyFOMFJOOBYVJEDB-JNZCBWKFSA-N
MW232.47 g/mol
LogP5.23
Rot. Bonds6

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

2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene (PubChem CID 162248027) has the molecular formula C16H26 and a molecular weight of 232.47 g/mol. Its IUPAC name is 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene.

Molecular Properties

Compound Name2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene
PubChem CID162248027
Molecular FormulaC16H26
Molecular Weight232.47 g/mol
Exact Mass232.29
IUPAC Name2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene
SMILES[2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C16H26/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7/h8-12H,1-7H3/i1D3,2D3,3D3,4D3,11D,12D
InChIKeyFOMFJOOBYVJEDB-JNZCBWKFSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene with MolForge

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

Launch Full Analysis

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
2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,3-dimethyl-5-(trideuteriomethyl)benzene;1-tert-butyl-2-propan-2-ylbenzene;1,2-ditert-butylbenzene;1,2-ditert-butyl-3-(2-deuteriopropan-2-yl)benzene
CID 159013100
2,3-ditert-butylbenzenethiol
CID 22629957
1-tert-butyl-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)benzene
CID 153244950
2-tert-butyl-6-propan-2-ylbenzenethiol
CID 175036123
tert-butylbenzene;tert-butyl(trimethyl)silane;2-tert-butyl-1,3,5-tri(propan-2-yl)benzene;2-deuterio-2-methylpropane;2-deuterio-2,3,3-trimethylbutane;1,2-ditert-butyl-3-(2-deuteriopropan-2-yl)benzene;2,2-dimethylpropanenitrile;methane;2-methylpropane
CID 165089253
5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
CID 172534914
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
1-(2-tert-butylphenyl)-N-methylprop-2-en-1-amine
CID 105001112
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
CID 157217338
2-tert-butyl-1-ethyl-3-iodobenzene
CID 146636701
(2-tert-butyl-3-ethylphenyl)methanol
CID 158088532

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene?
The IUPAC name of 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene (CID 162248027) is 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene.
What is the SMILES notation for 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene?
The canonical SMILES for 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene is [2H]C([2H])([2H])C([2H])(c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C(C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene?
The InChIKey is FOMFJOOBYVJEDB-JNZCBWKFSA-N. The full InChI is InChI=1S/C16H26/c1-11(2)13-9-8-10-14(12(3)4)15(13)16(5,6)7/h8-12H,1-7H3/i1D3,2D3,3D3,4D3,11D,12D.
What are the key properties of 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene?
2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene has a molecular weight of 232.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzene is sourced from PubChem (CID 162248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).