2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene

C34H36F6S — CID 87943098

IUPAC2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C34H36F6S/c1-3-25-17-21-29(27(31(25)33(35,36)37)19-15-23-11-7-5-8-12-23)41-30-22-18-26(4-2)32(34(38,39)40)28(30)20-16-24-13-9-6-10-14-24/h17-18,21-24H,3-14H2,1-2H3
InChIKeyPUALTJHWEGIHGD-UHFFFAOYSA-N
MW590.72 g/mol
LogP10.86
Rot. Bonds4

About 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene

2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene (PubChem CID 87943098) has the molecular formula C34H36F6S and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
PubChem CID87943098
Molecular FormulaC34H36F6S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C34H36F6S/c1-3-25-17-21-29(27(31(25)33(35,36)37)19-15-23-11-7-5-8-12-23)41-30-22-18-26(4-2)32(34(38,39)40)28(30)20-16-24-13-9-6-10-14-24/h17-18,21-24H,3-14H2,1-2H3
InChIKeyPUALTJHWEGIHGD-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene (CID 87943098) is 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene is CCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The InChIKey is PUALTJHWEGIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6S/c1-3-25-17-21-29(27(31(25)33(35,36)37)19-15-23-11-7-5-8-12-23)41-30-22-18-26(4-2)32(34(38,39)40)28(30)20-16-24-13-9-6-10-14-24/h17-18,21-24H,3-14H2,1-2H3.
What are the key properties of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene has a molecular weight of 590.72 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87943098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).