3-[3-(4-tert-butylphenyl)phenyl]benzonitrile

C23H21N — CID 165376163

IUPAC3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C23H21N/c1-23(2,3)22-12-10-18(11-13-22)20-8-5-9-21(15-20)19-7-4-6-17(14-19)16-24/h4-15H,1-3H3
InChIKeyGVPYILCERSURBT-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.19
Rot. Bonds2

About 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile

3-[3-(4-tert-butylphenyl)phenyl]benzonitrile (PubChem CID 165376163) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
PubChem CID165376163
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C23H21N/c1-23(2,3)22-12-10-18(11-13-22)20-8-5-9-21(15-20)19-7-4-6-17(14-19)16-24/h4-15H,1-3H3
InChIKeyGVPYILCERSURBT-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

3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
CID 142248026
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
1,4-bis(4-tert-butylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione;3-[4-(3-cyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
CID 70346082
3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
CID 11851550
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
CID 167162665
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
benzonitrile;1,1'-biphenyl;tert-butylbenzene;bis(2,2-dimethylpropane);2,2-dimethylpropanenitrile
CID 163881014
3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035873
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile (CID 165376163) is 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile is CC(C)(C)c1ccc(-c2cccc(-c3cccc(C#N)c3)c2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile?
The InChIKey is GVPYILCERSURBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-23(2,3)22-12-10-18(11-13-22)20-8-5-9-21(15-20)19-7-4-6-17(14-19)16-24/h4-15H,1-3H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile?
3-[3-(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 3-[3-(4-tert-butylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 165376163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).