(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-

C19H21N — CID 38764

IUPAC4-(4-hexylphenyl)benzonitrile
SMILESCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChIInChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
InChIKeyVADSDVGLFDVIMG-UHFFFAOYSA-N
MW263.40 g/mol
LogP6.20
Rot. Bonds6

About (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-

(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl- (PubChem CID 38764) has the molecular formula C19H21N and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-(4-hexylphenyl)benzonitrile.

Molecular Properties

Compound Name(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
PubChem CID38764
Molecular FormulaC19H21N
Molecular Weight263.40 g/mol
Exact Mass263.17
IUPAC Name4-(4-hexylphenyl)benzonitrile
SMILESCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChIInChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
InChIKeyVADSDVGLFDVIMG-UHFFFAOYSA-N
XLogP6.20
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity297

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Methylbiphenyl
CID 12566
Diphenylacetonitrile
CID 6837
p-Tolunitrile
CID 7724
4-Isopropylbenzonitrile
CID 26289
3,4-Dimethylbenzonitrile
CID 89884
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(4-tert-Butylphenyl)acetonitrile
CID 76784
alpha-(Diphenylmethylene)benzeneacetonitrile
CID 22743
(2.2)Paracyclophane
CID 74210
(1,1'-Biphenyl)-2-carbonitrile
CID 141162
4-Cyanostilbene
CID 5375774
(Z)-2,3-diphenylacrylonitrile
CID 1268119

Frequently Asked Questions

What is the IUPAC name of (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-?
The IUPAC name of (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl- (CID 38764) is 4-(4-hexylphenyl)benzonitrile.
What is the SMILES notation for (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-?
The canonical SMILES for (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl- is CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N.
What is the InChIKey of (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-?
The InChIKey is VADSDVGLFDVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3.
What are the key properties of (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-?
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl- has a molecular weight of 263.40 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl- is sourced from PubChem (CID 38764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).