5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine

C32H42FN — CID 19859567

IUPAC5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(F)c2)cn1
InChIInChI=1S/C32H42FN/c1-3-5-7-9-11-13-15-30-22-20-29(25-34-30)28-21-23-31(32(33)24-28)27-18-16-26(17-19-27)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyKDNXJORRMWIALY-UHFFFAOYSA-N
MW459.69 g/mol
LogP9.97
Rot. Bonds15

About 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine

5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine (PubChem CID 19859567) has the molecular formula C32H42FN and a molecular weight of 459.69 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
PubChem CID19859567
Molecular FormulaC32H42FN
Molecular Weight459.69 g/mol
Exact Mass459.33
IUPAC Name5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(F)c2)cn1
InChIInChI=1S/C32H42FN/c1-3-5-7-9-11-13-15-30-22-20-29(25-34-30)28-21-23-31(32(33)24-28)27-18-16-26(17-19-27)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3
InChIKeyKDNXJORRMWIALY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
CID 19859739
2-butyl-5-[3-fluoro-4-(4-heptylphenyl)phenyl]pyridine
CID 19859850
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine?
The IUPAC name of 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine (CID 19859567) is 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine.
What is the SMILES notation for 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine?
The canonical SMILES for 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)cc3)c(F)c2)cn1.
What is the InChIKey of 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine?
The InChIKey is KDNXJORRMWIALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN/c1-3-5-7-9-11-13-15-30-22-20-29(25-34-30)28-21-23-31(32(33)24-28)27-18-16-26(17-19-27)14-12-10-8-6-4-2/h16-25H,3-15H2,1-2H3.
What are the key properties of 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine?
5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine 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 5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine is sourced from PubChem (CID 19859567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).