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

C26H26F3NS — CID 167217972

IUPAC[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCC1CCC(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H26F3NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22(23(27)14-20)21-15-24(28)26(31-17-30)25(29)16-21/h12-16,18-19H,2-9H2,1H3
InChIKeyPRCUGQYOUTUVHH-UHFFFAOYSA-N
MW441.56 g/mol
LogP8.08
Rot. Bonds6

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

[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate (PubChem CID 167217972) has the molecular formula C26H26F3NS and a molecular weight of 441.56 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
PubChem CID167217972
Molecular FormulaC26H26F3NS
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC Name[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCC1CCC(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H26F3NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22(23(27)14-20)21-15-24(28)26(31-17-30)25(29)16-21/h12-16,18-19H,2-9H2,1H3
InChIKeyPRCUGQYOUTUVHH-UHFFFAOYSA-N
XLogP8.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 58.08
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

1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
CID 139855353
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
CID 22924554
CID 22924554
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate?
The IUPAC name of [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate (CID 167217972) is [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate.
What is the SMILES notation for [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate?
The canonical SMILES for [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate is CCCCCC1CCC(C#Cc2ccc(-c3cc(F)c(SC#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate?
The InChIKey is PRCUGQYOUTUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-13-22(23(27)14-20)21-15-24(28)26(31-17-30)25(29)16-21/h12-16,18-19H,2-9H2,1H3.
What are the key properties of [2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate?
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate has a molecular weight of 441.56 g/mol, XLogP of 8.08, 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-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate is sourced from PubChem (CID 167217972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).