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

C31H40FN — CID 91063743

IUPAC2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H40FN/c1-3-5-7-9-11-13-25-15-17-26(18-16-25)27-19-21-28(22-20-27)30-24-23-29(31(32)33-30)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyDISAFFLVQNMEOL-UHFFFAOYSA-N
MW445.67 g/mol
LogP9.58
Rot. Bonds14

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

2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine (PubChem CID 91063743) has the molecular formula C31H40FN and a molecular weight of 445.67 g/mol. Its IUPAC name is 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine
PubChem CID91063743
Molecular FormulaC31H40FN
Molecular Weight445.67 g/mol
Exact Mass445.31
IUPAC Name2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H40FN/c1-3-5-7-9-11-13-25-15-17-26(18-16-25)27-19-21-28(22-20-27)30-24-23-29(31(32)33-30)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyDISAFFLVQNMEOL-UHFFFAOYSA-N
XLogP9.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 59.58
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

3-decyl-2-fluoro-6-[4-(4-hexylphenyl)phenyl]pyridine
CID 91526476
2-fluoro-3-(4-heptylphenyl)-6-(4-nonylphenyl)pyridine
CID 18172843
[2-fluoro-6-(4-pentylphenyl)-3-pyridinyl]boronic acid
CID 18172823
2-fluoro-6-(4-heptylphenyl)pyridine
CID 18172851
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
[6-(4-butylphenyl)-2-fluoro-3-pyridinyl]boronic acid
CID 18172819
2,5-bis(4-octylphenyl)pyridine
CID 139839621
1,3-difluoro-6-(6-fluoro-5-hexyl-2-pyridinyl)naphthalen-2-ol
CID 135618705
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
CID 91388044

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine?
The IUPAC name of 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine (CID 91063743) is 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine?
The canonical SMILES for 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine is CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCC)c(F)n3)cc2)cc1.
What is the InChIKey of 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine?
The InChIKey is DISAFFLVQNMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN/c1-3-5-7-9-11-13-25-15-17-26(18-16-25)27-19-21-28(22-20-27)30-24-23-29(31(32)33-30)14-12-10-8-6-4-2/h15-24H,3-14H2,1-2H3.
What are the key properties of 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine?
2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine has a molecular weight of 445.67 g/mol, XLogP of 9.58, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-heptyl-6-[4-(4-heptylphenyl)phenyl]pyridine is sourced from PubChem (CID 91063743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).