1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene

C21H28 — CID 163449153

IUPAC1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h7-14H,15H2,1-6H3/i7D,8D,11D,12D
InChIKeyKRMBVBPNWUBFBC-CXRURWBMSA-N
MW284.48 g/mol
LogP5.87
Rot. Bonds2

About 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene

1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene (PubChem CID 163449153) has the molecular formula C21H28 and a molecular weight of 284.48 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene
PubChem CID163449153
Molecular FormulaC21H28
Molecular Weight284.48 g/mol
Exact Mass284.24
IUPAC Name1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h7-14H,15H2,1-6H3/i7D,8D,11D,12D
InChIKeyKRMBVBPNWUBFBC-CXRURWBMSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
CID 132540823
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
4-[(4-tert-butylphenyl)methyl]phenol;2-methylpropane
CID 143086936
1-tert-butyl-4-ethylbenzene
CID 157359507
CID 162424412
CID 162424412
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
1-bromo-2-[(4-tert-butylphenyl)methyl]benzene
CID 171716628
1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene
CID 159661376
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene (CID 163449153) is 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene?
The InChIKey is KRMBVBPNWUBFBC-CXRURWBMSA-N. The full InChI is InChI=1S/C21H28/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h7-14H,15H2,1-6H3/i7D,8D,11D,12D.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene?
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene has a molecular weight of 284.48 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene is sourced from PubChem (CID 163449153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).