1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene

C16H18 — CID 140946173

IUPAC1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C16H18/c1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3/i4D,5D,6D,9D,10D
InChIKeyIRUFLAAZAAOXHM-NPMXJOAUSA-N
MW215.35 g/mol
LogP4.65
Rot. Bonds1

About 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene

1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 140946173) has the molecular formula C16H18 and a molecular weight of 215.35 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
PubChem CID140946173
Molecular FormulaC16H18
Molecular Weight215.35 g/mol
Exact Mass215.17
IUPAC Name1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C16H18/c1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3/i4D,5D,6D,9D,10D
InChIKeyIRUFLAAZAAOXHM-NPMXJOAUSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene 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

1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
CID 176589189
tert-butylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)benzene;1-tert-butyl-2,3,4,5-tetradeuterio-6-phenylbenzene;1-tert-butyl-2,3,5,6-tetradeuterio-4-phenylbenzene;1,2,3,4,5-pentadeuterio-6-methylbenzene
CID 163693105
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-3,5-bis(4-tert-butylphenyl)benzene;2-tert-butyl-1,3-bis(4-tert-butylphenyl)benzene;bis(1-tert-butyl-3,5-dimethylbenzene);2-tert-butyl-1,3-diphenylbenzene;1-[2-tert-butyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3,4,6-tetradeuterio-5-methylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 164960133
1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
CID 176589199
1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene
CID 176589272
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601
1-tert-butyl-2-(4-methoxyphenyl)benzene
CID 58663059
2,3-ditert-butyltetraphenylene
CID 166497085

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene (CID 140946173) is 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(-c2ccccc2C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is IRUFLAAZAAOXHM-NPMXJOAUSA-N. The full InChI is InChI=1S/C16H18/c1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3/i4D,5D,6D,9D,10D.
What are the key properties of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene?
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 215.35 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 140946173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).