1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene

C28H29F4NS — CID 165166518

IUPAC1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3c(F)c(F)c(N=C=S)c(F)c3F)c(CC)c2)CC1
InChIInChI=1S/C28H29F4NS/c1-3-5-6-7-18-8-10-21(11-9-18)22-13-12-20(19(4-2)16-22)14-15-23-24(29)26(31)28(33-17-34)27(32)25(23)30/h12-13,16,18,21H,3-11H2,1-2H3
InChIKeyXNCANQUFMCIQPP-UHFFFAOYSA-N
MW487.61 g/mol
LogP8.79
Rot. Bonds7

About 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene

1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene (PubChem CID 165166518) has the molecular formula C28H29F4NS and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
PubChem CID165166518
Molecular FormulaC28H29F4NS
Molecular Weight487.61 g/mol
Exact Mass487.20
IUPAC Name1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3c(F)c(F)c(N=C=S)c(F)c3F)c(CC)c2)CC1
InChIInChI=1S/C28H29F4NS/c1-3-5-6-7-18-8-10-21(11-9-18)22-13-12-20(19(4-2)16-22)14-15-23-24(29)26(31)28(33-17-34)27(32)25(23)30/h12-13,16,18,21H,3-11H2,1-2H3
InChIKeyXNCANQUFMCIQPP-UHFFFAOYSA-N
XLogP8.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
1,2,4,5-tetrafluoro-3-isothiocyanato-6-[4-(4-propylcyclohexyl)phenyl]benzene
CID 156643590
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene?
The IUPAC name of 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene (CID 165166518) is 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene?
The canonical SMILES for 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene is CCCCCC1CCC(c2ccc(C#Cc3c(F)c(F)c(N=C=S)c(F)c3F)c(CC)c2)CC1.
What is the InChIKey of 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene?
The InChIKey is XNCANQUFMCIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4NS/c1-3-5-6-7-18-8-10-21(11-9-18)22-13-12-20(19(4-2)16-22)14-15-23-24(29)26(31)28(33-17-34)27(32)25(23)30/h12-13,16,18,21H,3-11H2,1-2H3.
What are the key properties of 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene?
1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene has a molecular weight of 487.61 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-isothiocyanatobenzene is sourced from PubChem (CID 165166518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).