4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile

C23H22N2 — CID 640057

IUPAC4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C23H22N2/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(25-17-22)21-12-8-19(16-24)9-13-21/h6-15,17H,2-5H2,1H3
InChIKeyAOJIOUFMDYKZAS-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.02
Rot. Bonds6

About 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile

4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile (PubChem CID 640057) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile
PubChem CID640057
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C23H22N2/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(25-17-22)21-12-8-19(16-24)9-13-21/h6-15,17H,2-5H2,1H3
InChIKeyAOJIOUFMDYKZAS-UHFFFAOYSA-N
XLogP6.02
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile (CID 640057) is 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile is CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)nc2)cc1.
What is the InChIKey of 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile?
The InChIKey is AOJIOUFMDYKZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(25-17-22)21-12-8-19(16-24)9-13-21/h6-15,17H,2-5H2,1H3.
What are the key properties of 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile?
4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile has a molecular weight of 326.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-pentylphenyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 640057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).