4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile

C21H14N2 — CID 71089118

IUPAC4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C21H14N2/c22-14-18-3-1-16(2-4-18)13-17-5-9-20(10-6-17)21-11-7-19(15-23)8-12-21/h1-12H,13H2
InChIKeyXJMHNXKXGZTFLE-UHFFFAOYSA-N
MW294.36 g/mol
LogP4.69
Rot. Bonds3

About 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile

4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile (PubChem CID 71089118) has the molecular formula C21H14N2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
PubChem CID71089118
Molecular FormulaC21H14N2
Molecular Weight294.36 g/mol
Exact Mass294.12
IUPAC Name4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C21H14N2/c22-14-18-3-1-16(2-4-18)13-17-5-9-20(10-6-17)21-11-7-19(15-23)8-12-21/h1-12H,13H2
InChIKeyXJMHNXKXGZTFLE-UHFFFAOYSA-N
XLogP4.69
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile (CID 71089118) is 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile is N#Cc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile?
The InChIKey is XJMHNXKXGZTFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2/c22-14-18-3-1-16(2-4-18)13-17-5-9-20(10-6-17)21-11-7-19(15-23)8-12-21/h1-12H,13H2.
What are the key properties of 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile?
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 71089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).