4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

C22H23N — CID 169001736

IUPAC4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N)c([2H])c1[2H]
InChIInChI=1S/C22H23N/c1-22(2,3)18-14-19(16-10-6-4-7-11-16)21(23)20(15-18)17-12-8-5-9-13-17/h4-15H,23H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyQDADOVYTWGTHOZ-MIPJZDBJSA-N
MW311.49 g/mol
LogP5.90
Rot. Bonds2

About 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline

4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 169001736) has the molecular formula C22H23N and a molecular weight of 311.49 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
PubChem CID169001736
Molecular FormulaC22H23N
Molecular Weight311.49 g/mol
Exact Mass311.25
IUPAC Name4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N)c([2H])c1[2H]
InChIInChI=1S/C22H23N/c1-22(2,3)18-14-19(16-10-6-4-7-11-16)21(23)20(15-18)17-12-8-5-9-13-17/h4-15H,23H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyQDADOVYTWGTHOZ-MIPJZDBJSA-N
XLogP5.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 168780658
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
CID 171730460
9-(3,5-ditert-butylphenyl)-1-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164845206
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171402884
2-(2,3,4,5,6-pentadeuteriophenyl)-6-propan-2-ylaniline
CID 118944078
1-tert-butyl-2-(3,5-ditert-butylphenyl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 153490524
2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170671848
2-N-[2-(2-tert-butylphenyl)-4-(1,3-dideuterio-2-methylpropan-2-yl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzene-1,2-diamine
CID 177082894
1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 88961806
2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)aniline
CID 177078236

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The IUPAC name of 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 169001736) is 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline.
What is the SMILES notation for 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The canonical SMILES for 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N)c([2H])c1[2H].
What is the InChIKey of 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
The InChIKey is QDADOVYTWGTHOZ-MIPJZDBJSA-N. The full InChI is InChI=1S/C22H23N/c1-22(2,3)18-14-19(16-10-6-4-7-11-16)21(23)20(15-18)17-12-8-5-9-13-17/h4-15H,23H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline?
4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 311.49 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 169001736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).