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

C17H20 — CID 132540823

IUPAC1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(Cc2ccc(C(C)(C)C)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H20/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/i4D,5D,6D,7D,8D
InChIKeyORPNRYPRELTIPZ-UPKDRLQUSA-N
MW229.38 g/mol
LogP4.57
Rot. Bonds2

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

1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 132540823) has the molecular formula C17H20 and a molecular weight of 229.38 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
PubChem CID132540823
Molecular FormulaC17H20
Molecular Weight229.38 g/mol
Exact Mass229.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(Cc2ccc(C(C)(C)C)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H20/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/i4D,5D,6D,7D,8D
InChIKeyORPNRYPRELTIPZ-UPKDRLQUSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene (CID 132540823) is 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(Cc2ccc(C(C)(C)C)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is ORPNRYPRELTIPZ-UPKDRLQUSA-N. The full InChI is InChI=1S/C17H20/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/i4D,5D,6D,7D,8D.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene?
1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 229.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 132540823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).