4-[4-(4-tert-butylphenyl)phenyl]benzonitrile

C23H21N — CID 68636211

IUPAC4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H21N/c1-23(2,3)22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(16-24)5-7-18/h4-15H,1-3H3
InChIKeyAPKKEANPDZIIFU-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.19
Rot. Bonds2

About 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile (PubChem CID 68636211) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
PubChem CID68636211
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H21N/c1-23(2,3)22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(16-24)5-7-18/h4-15H,1-3H3
InChIKeyAPKKEANPDZIIFU-UHFFFAOYSA-N
XLogP6.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
CID 10249248
4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
CID 167162665
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile
CID 163881014
azulene-6-carbonitrile
CID 91533837
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile (CID 68636211) is 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile?
The InChIKey is APKKEANPDZIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-23(2,3)22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(16-24)5-7-18/h4-15H,1-3H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile?
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile has a molecular weight of 311.43 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 68636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).