4-[4-(4-nonylphenyl)phenyl]benzonitrile

C28H31N — CID 122360811

IUPAC4-[4-(4-nonylphenyl)phenyl]benzonitrile
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H31N/c1-2-3-4-5-6-7-8-9-23-10-14-25(15-11-23)27-18-20-28(21-19-27)26-16-12-24(22-29)13-17-26/h10-21H,2-9H2,1H3
InChIKeyWTJUZTSSZCBZCI-UHFFFAOYSA-N
MW381.56 g/mol
LogP8.19
Rot. Bonds10

About 4-[4-(4-nonylphenyl)phenyl]benzonitrile

4-[4-(4-nonylphenyl)phenyl]benzonitrile (PubChem CID 122360811) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-[4-(4-nonylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-nonylphenyl)phenyl]benzonitrile
PubChem CID122360811
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Name4-[4-(4-nonylphenyl)phenyl]benzonitrile
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H31N/c1-2-3-4-5-6-7-8-9-23-10-14-25(15-11-23)27-18-20-28(21-19-27)26-16-12-24(22-29)13-17-26/h10-21H,2-9H2,1H3
InChIKeyWTJUZTSSZCBZCI-UHFFFAOYSA-N
XLogP8.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 58.19
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nonylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-nonylphenyl)phenyl]benzonitrile (CID 122360811) is 4-[4-(4-nonylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-nonylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-nonylphenyl)phenyl]benzonitrile is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-nonylphenyl)phenyl]benzonitrile?
The InChIKey is WTJUZTSSZCBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-2-3-4-5-6-7-8-9-23-10-14-25(15-11-23)27-18-20-28(21-19-27)26-16-12-24(22-29)13-17-26/h10-21H,2-9H2,1H3.
What are the key properties of 4-[4-(4-nonylphenyl)phenyl]benzonitrile?
4-[4-(4-nonylphenyl)phenyl]benzonitrile has a molecular weight of 381.56 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nonylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 122360811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).