2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine

C32H42FN — CID 91388044

IUPAC2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)nc3F)cc2)cc1
InChIInChI=1S/C32H42FN/c1-3-5-7-9-11-12-14-26-16-18-27(19-17-26)28-20-22-29(23-21-28)31-25-24-30(34-32(31)33)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyNHBHLQJAIQSYMP-UHFFFAOYSA-N
MW459.69 g/mol
LogP9.97
Rot. Bonds15

About 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine

2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine (PubChem CID 91388044) has the molecular formula C32H42FN and a molecular weight of 459.69 g/mol. Its IUPAC name is 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
PubChem CID91388044
Molecular FormulaC32H42FN
Molecular Weight459.69 g/mol
Exact Mass459.33
IUPAC Name2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)nc3F)cc2)cc1
InChIInChI=1S/C32H42FN/c1-3-5-7-9-11-12-14-26-16-18-27(19-17-26)28-20-22-29(23-21-28)31-25-24-30(34-32(31)33)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyNHBHLQJAIQSYMP-UHFFFAOYSA-N
XLogP9.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.69
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
CID 90821137
2-fluoro-3-(4-heptylphenyl)-6-(4-nonylphenyl)pyridine
CID 18172843
4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine
CID 70492698
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
CID 19859567
5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
CID 19859739
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
2-butyl-5-[3-fluoro-4-(4-heptylphenyl)phenyl]pyridine
CID 19859850
3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine
CID 23190501
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine (CID 91388044) is 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)nc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine?
The InChIKey is NHBHLQJAIQSYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN/c1-3-5-7-9-11-12-14-26-16-18-27(19-17-26)28-20-22-29(23-21-28)31-25-24-30(34-32(31)33)15-13-10-8-6-4-2/h16-25H,3-15H2,1-2H3.
What are the key properties of 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine?
2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine has a molecular weight of 459.69 g/mol, XLogP of 9.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine is sourced from PubChem (CID 91388044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).