4-(3-tert-butylphenyl)naphthalene-1-carbonitrile

C21H19N — CID 164818799

IUPAC4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
SMILESCC(C)(C)c1cccc(-c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C21H19N/c1-21(2,3)17-8-6-7-15(13-17)19-12-11-16(14-22)18-9-4-5-10-20(18)19/h4-13H,1-3H3
InChIKeyXBVIJDVOKSLFHO-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.68
Rot. Bonds1

About 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile

4-(3-tert-butylphenyl)naphthalene-1-carbonitrile (PubChem CID 164818799) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
PubChem CID164818799
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
SMILESCC(C)(C)c1cccc(-c2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C21H19N/c1-21(2,3)17-8-6-7-15(13-17)19-12-11-16(14-22)18-9-4-5-10-20(18)19/h4-13H,1-3H3
InChIKeyXBVIJDVOKSLFHO-UHFFFAOYSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile
CID 164818724
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 177112898
6-(3-tert-butylphenyl)-2-fluoropyridine-3-carbonitrile
CID 165488418
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
CID 168808398
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
4-tert-butyl-1-(3-tert-butylphenyl)-2-fluorobenzene
CID 168798404
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157
N'-[1-[4-[4-(3-cyanophenyl)naphthalen-1-yl]phenyl]-1-phenylethyl]benzenecarboximidamide
CID 155443204
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
CID 165376112
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile (CID 164818799) is 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile is CC(C)(C)c1cccc(-c2ccc(C#N)c3ccccc23)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile?
The InChIKey is XBVIJDVOKSLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-21(2,3)17-8-6-7-15(13-17)19-12-11-16(14-22)18-9-4-5-10-20(18)19/h4-13H,1-3H3.
What are the key properties of 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile?
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 164818799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).