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

C35H48FN — CID 90821137

IUPAC6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)c(F)n1
InChIInChI=1S/C35H48FN/c1-3-5-7-9-11-12-14-16-18-33-27-28-34(35(36)37-33)32-25-23-31(24-26-32)30-21-19-29(20-22-30)17-15-13-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyXKAPSPUMLKSZSZ-UHFFFAOYSA-N
MW501.77 g/mol
LogP11.14
Rot. Bonds18

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

6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine (PubChem CID 90821137) has the molecular formula C35H48FN and a molecular weight of 501.77 g/mol. Its IUPAC name is 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
PubChem CID90821137
Molecular FormulaC35H48FN
Molecular Weight501.77 g/mol
Exact Mass501.38
IUPAC Name6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)c(F)n1
InChIInChI=1S/C35H48FN/c1-3-5-7-9-11-12-14-16-18-33-27-28-34(35(36)37-33)32-25-23-31(24-26-32)30-21-19-29(20-22-30)17-15-13-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyXKAPSPUMLKSZSZ-UHFFFAOYSA-N
XLogP11.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.77
LogP ≤ 511.14
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

2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
CID 91388044
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-pentylphenyl)phenyl]-2-octylpyridine
CID 19859739
5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
CID 19859567
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 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine?
The IUPAC name of 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine (CID 90821137) is 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine.
What is the SMILES notation for 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine?
The canonical SMILES for 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)c(F)n1.
What is the InChIKey of 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine?
The InChIKey is XKAPSPUMLKSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN/c1-3-5-7-9-11-12-14-16-18-33-27-28-34(35(36)37-33)32-25-23-31(24-26-32)30-21-19-29(20-22-30)17-15-13-10-8-6-4-2/h19-28H,3-18H2,1-2H3.
What are the key properties of 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine?
6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine has a molecular weight of 501.77 g/mol, XLogP of 11.14, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine is sourced from PubChem (CID 90821137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).