6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile

C25H26N2 — CID 19842065

IUPAC6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1
InChIInChI=1S/C25H26N2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-24(16-13-22)25-17-14-23(18-26)19-27-25/h6-9,12-17,19H,2-5,10-11H2,1H3
InChIKeyMBIVALBFNPBZIY-UHFFFAOYSA-N
MW354.50 g/mol
LogP6.14
Rot. Bonds8

About 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile

6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 19842065) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
PubChem CID19842065
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Name6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
SMILESCCCCCc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1
InChIInChI=1S/C25H26N2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-24(16-13-22)25-17-14-23(18-26)19-27-25/h6-9,12-17,19H,2-5,10-11H2,1H3
InChIKeyMBIVALBFNPBZIY-UHFFFAOYSA-N
XLogP6.14
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 56.14
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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Related Compounds

6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
4-[5-[2-(4-ethylphenyl)ethyl]-2-pyridinyl]benzonitrile
CID 19842018
2,5-bis(4-octylphenyl)pyridine
CID 139839621
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile
CID 19859861
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile (CID 19842065) is 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile is CCCCCc1ccc(CCc2ccc(-c3ccc(C#N)cn3)cc2)cc1.
What is the InChIKey of 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is MBIVALBFNPBZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-24(16-13-22)25-17-14-23(18-26)19-27-25/h6-9,12-17,19H,2-5,10-11H2,1H3.
What are the key properties of 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile?
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 354.50 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19842065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).