4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine

C26H23FN2S — CID 164526564

IUPAC4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cnc(N=C=S)cc3F)c(C)c2)cc1
InChIInChI=1S/C26H23FN2S/c1-3-4-5-6-20-7-9-22(10-8-20)23-13-11-21(19(2)15-23)12-14-24-17-28-26(29-18-30)16-25(24)27/h7-11,13,15-17H,3-6H2,1-2H3
InChIKeyUFAATFTWTVCCIV-UHFFFAOYSA-N
MW414.55 g/mol
LogP7.06
Rot. Bonds6

About 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine

4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine (PubChem CID 164526564) has the molecular formula C26H23FN2S and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
PubChem CID164526564
Molecular FormulaC26H23FN2S
Molecular Weight414.55 g/mol
Exact Mass414.16
IUPAC Name4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cnc(N=C=S)cc3F)c(C)c2)cc1
InChIInChI=1S/C26H23FN2S/c1-3-4-5-6-20-7-9-22(10-8-20)23-13-11-21(19(2)15-23)12-14-24-17-28-26(29-18-30)16-25(24)27/h7-11,13,15-17H,3-6H2,1-2H3
InChIKeyUFAATFTWTVCCIV-UHFFFAOYSA-N
XLogP7.06
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
4-fluoro-2-isothiocyanato-5-(4-propylphenyl)pyridine
CID 171432469
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
5-[4-(4-ethylphenyl)phenyl]-4-fluoro-2-isothiocyanatopyridine
CID 171432502
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine?
The IUPAC name of 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine (CID 164526564) is 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine is CCCCCc1ccc(-c2ccc(C#Cc3cnc(N=C=S)cc3F)c(C)c2)cc1.
What is the InChIKey of 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine?
The InChIKey is UFAATFTWTVCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2S/c1-3-4-5-6-20-7-9-22(10-8-20)23-13-11-21(19(2)15-23)12-14-24-17-28-26(29-18-30)16-25(24)27/h7-11,13,15-17H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine?
4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine has a molecular weight of 414.55 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isothiocyanato-5-[2-[2-methyl-4-(4-pentylphenyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 164526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).