2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

C26H21F2NS — CID 171752265

IUPAC2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(27)16-21)22-13-15-26(29-18-30)25(28)17-22/h6-9,12-17H,2-5H2,1H3
InChIKeyIUKLOBVYNYLLIW-UHFFFAOYSA-N
MW417.52 g/mol
LogP7.50
Rot. Bonds6

About 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 171752265) has the molecular formula C26H21F2NS and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID171752265
Molecular FormulaC26H21F2NS
Molecular Weight417.52 g/mol
Exact Mass417.14
IUPAC Name2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(27)16-21)22-13-15-26(29-18-30)25(28)17-22/h6-9,12-17H,2-5H2,1H3
InChIKeyIUKLOBVYNYLLIW-UHFFFAOYSA-N
XLogP7.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
1,2-difluoro-4-[2-fluoro-4-[2-(2-methyl-4-pentylphenyl)ethynyl]phenyl]benzene
CID 134415370
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 171752265) is 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is IUKLOBVYNYLLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(27)16-21)22-13-15-26(29-18-30)25(28)17-22/h6-9,12-17H,2-5H2,1H3.
What are the key properties of 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 417.52 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 171752265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).