[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate

C26H19F4NS — CID 170190239

IUPAC[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C26H19F4NS/c1-2-3-4-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21-22(27)24(29)26(32-16-31)25(30)23(21)28/h6-9,11-14H,2-5H2,1H3
InChIKeyVFSVVXXGIUYEEH-UHFFFAOYSA-N
MW453.50 g/mol
LogP7.62
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate

[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate (PubChem CID 170190239) has the molecular formula C26H19F4NS and a molecular weight of 453.50 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
PubChem CID170190239
Molecular FormulaC26H19F4NS
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C26H19F4NS/c1-2-3-4-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21-22(27)24(29)26(32-16-31)25(30)23(21)28/h6-9,11-14H,2-5H2,1H3
InChIKeyVFSVVXXGIUYEEH-UHFFFAOYSA-N
XLogP7.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 57.62
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-[2-(4-propylphenyl)ethynyl]phenyl] thiocyanate
CID 170190200
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[4-[4-(4-butylphenyl)phenyl]-2,3,5,6-tetrafluorophenyl] thiocyanate
CID 170190209
[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217974
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate (CID 170190239) is [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate is CCCCCc1ccc(-c2ccc(C#Cc3c(F)c(F)c(SC#N)c(F)c3F)cc2)cc1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate?
The InChIKey is VFSVVXXGIUYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4NS/c1-2-3-4-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21-22(27)24(29)26(32-16-31)25(30)23(21)28/h6-9,11-14H,2-5H2,1H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate?
[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate has a molecular weight of 453.50 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 170190239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).