[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate

C26H21F2NS — CID 167217603

IUPAC[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(27)26(30-18-29)25(28)17-23/h6-9,12-17H,2-5H2,1H3
InChIKeyOXBARTKDUJKVCG-UHFFFAOYSA-N
MW417.52 g/mol
LogP7.34
Rot. Bonds6

About [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate

[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate (PubChem CID 167217603) has the molecular formula C26H21F2NS and a molecular weight of 417.52 g/mol. Its IUPAC name is [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
PubChem CID167217603
Molecular FormulaC26H21F2NS
Molecular Weight417.52 g/mol
Exact Mass417.14
IUPAC Name[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(27)26(30-18-29)25(28)17-23/h6-9,12-17H,2-5H2,1H3
InChIKeyOXBARTKDUJKVCG-UHFFFAOYSA-N
XLogP7.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
CID 170190239
[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217974
[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
CID 170190209
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate (CID 167217603) is [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate is CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)cc2)cc1.
What is the InChIKey of [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The InChIKey is OXBARTKDUJKVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NS/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)23-16-24(27)26(30-18-29)25(28)17-23/h6-9,12-17H,2-5H2,1H3.
What are the key properties of [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate has a molecular weight of 417.52 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate is sourced from PubChem (CID 167217603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).