2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine

C29H36FN — CID 19859898

IUPAC2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1
InChIInChI=1S/C29H36FN/c1-3-5-7-8-10-12-24-14-20-29(31-22-24)26-17-15-25(16-18-26)27-19-13-23(21-28(27)30)11-9-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyMBCJNKKIUFDTET-UHFFFAOYSA-N
MW417.61 g/mol
LogP8.80
Rot. Bonds12

About 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine

2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine (PubChem CID 19859898) has the molecular formula C29H36FN and a molecular weight of 417.61 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
PubChem CID19859898
Molecular FormulaC29H36FN
Molecular Weight417.61 g/mol
Exact Mass417.28
IUPAC Name2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1
InChIInChI=1S/C29H36FN/c1-3-5-7-8-10-12-24-14-20-29(31-22-24)26-17-15-25(16-18-26)27-19-13-23(21-28(27)30)11-9-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyMBCJNKKIUFDTET-UHFFFAOYSA-N
XLogP8.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 58.80
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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Related Compounds

2-[4-(2-fluoro-4-propylphenyl)phenyl]-5-pentylpyridine
CID 19859704
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-propylpyridine
CID 19859168
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(2-fluoro-4-heptylphenyl)-5-(4-propylphenyl)pyridine
CID 19858622
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine?
The IUPAC name of 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine (CID 19859898) is 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine.
What is the SMILES notation for 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine?
The canonical SMILES for 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine is CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1.
What is the InChIKey of 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine?
The InChIKey is MBCJNKKIUFDTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN/c1-3-5-7-8-10-12-24-14-20-29(31-22-24)26-17-15-25(16-18-26)27-19-13-23(21-28(27)30)11-9-6-4-2/h13-22H,3-12H2,1-2H3.
What are the key properties of 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine?
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine has a molecular weight of 417.61 g/mol, XLogP of 8.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine is sourced from PubChem (CID 19859898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).