3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile

C25H24N2 — CID 3988526

IUPAC3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C=CC#N)cc3)nc2)cc1
InChIInChI=1S/C25H24N2/c1-2-3-4-6-20-8-12-22(13-9-20)24-16-17-25(27-19-24)23-14-10-21(11-15-23)7-5-18-26/h5,7-17,19H,2-4,6H2,1H3
InChIKeyIJTUUYMKWWAOAJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.69
Rot. Bonds7

About 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile

3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile (PubChem CID 3988526) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile
PubChem CID3988526
Molecular FormulaC25H24N2
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C=CC#N)cc3)nc2)cc1
InChIInChI=1S/C25H24N2/c1-2-3-4-6-20-8-12-22(13-9-20)24-16-17-25(27-19-24)23-14-10-21(11-15-23)7-5-18-26/h5,7-17,19H,2-4,6H2,1H3
InChIKeyIJTUUYMKWWAOAJ-UHFFFAOYSA-N
XLogP6.69
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
2,5-bis(4-octylphenyl)pyridine
CID 139839621
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile (CID 3988526) is 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile is CCCCCc1ccc(-c2ccc(-c3ccc(C=CC#N)cc3)nc2)cc1.
What is the InChIKey of 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile?
The InChIKey is IJTUUYMKWWAOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2/c1-2-3-4-6-20-8-12-22(13-9-20)24-16-17-25(27-19-24)23-14-10-21(11-15-23)7-5-18-26/h5,7-17,19H,2-4,6H2,1H3.
What are the key properties of 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile?
3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile has a molecular weight of 352.48 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3988526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).