2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene

C32H32F6S — CID 87943243

IUPAC2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene
SMILESCc1cc(Sc2cc(C)cc(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H32F6S/c1-21-17-27(31(33,34)35)25(15-13-23-9-5-3-6-10-23)29(19-21)39-30-20-22(2)18-28(32(36,37)38)26(30)16-14-24-11-7-4-8-12-24/h17-20,23-24H,3-12H2,1-2H3
InChIKeyZNZCZWKVEUUUJZ-UHFFFAOYSA-N
MW562.66 g/mol
LogP10.36
Rot. Bonds2

About 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene

2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene (PubChem CID 87943243) has the molecular formula C32H32F6S and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene
PubChem CID87943243
Molecular FormulaC32H32F6S
Molecular Weight562.66 g/mol
Exact Mass562.21
IUPAC Name2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene
SMILESCc1cc(Sc2cc(C)cc(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H32F6S/c1-21-17-27(31(33,34)35)25(15-13-23-9-5-3-6-10-23)29(19-21)39-30-20-22(2)18-28(32(36,37)38)26(30)16-14-24-11-7-4-8-12-24/h17-20,23-24H,3-12H2,1-2H3
InChIKeyZNZCZWKVEUUUJZ-UHFFFAOYSA-N
XLogP10.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane
CID 87943392
2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene
CID 87942910
2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
CID 87943098
2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
CID 87943112
2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
CID 163272941
3,3,3-trifluoroprop-1-ynylcyclohexane
CID 91536674
4-methyl-2,6-bis(trifluoromethyl)aniline
CID 58782199
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863
1-cyclopropyl-4-methyl-2-(trifluoromethyl)benzene
CID 118269320
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846583
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714
2-(2-cyclohexylethynyl)-1-methyl-5-sulfonylcyclohexa-1,3-diene
CID 88803299

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene (CID 87943243) is 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene is Cc1cc(Sc2cc(C)cc(C(F)(F)F)c2C#CC2CCCCC2)c(C#CC2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene?
The InChIKey is ZNZCZWKVEUUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6S/c1-21-17-27(31(33,34)35)25(15-13-23-9-5-3-6-10-23)29(19-21)39-30-20-22(2)18-28(32(36,37)38)26(30)16-14-24-11-7-4-8-12-24/h17-20,23-24H,3-12H2,1-2H3.
What are the key properties of 2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene?
2-(2-cyclohexylethynyl)-1-[2-(2-cyclohexylethynyl)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene has a molecular weight of 562.66 g/mol, XLogP of 10.36, 2 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)-5-methyl-3-(trifluoromethyl)phenyl]sulfanyl-5-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87943243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).