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

C32H32F6S — CID 87942910

IUPAC2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1c(C(F)(F)F)ccc(Sc2ccc(C(F)(F)F)c(CC)c2C#CC2CCCC2)c1C#CC1CCCC1
InChIInChI=1S/C32H32F6S/c1-3-23-25(15-13-21-9-5-6-10-21)29(19-17-27(23)31(33,34)35)39-30-20-18-28(32(36,37)38)24(4-2)26(30)16-14-22-11-7-8-12-22/h17-22H,3-12H2,1-2H3
InChIKeyFLWAVEQERSDFTA-UHFFFAOYSA-N
MW562.66 g/mol
LogP10.08
Rot. Bonds4

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

2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene (PubChem CID 87942910) has the molecular formula C32H32F6S and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene
PubChem CID87942910
Molecular FormulaC32H32F6S
Molecular Weight562.66 g/mol
Exact Mass562.21
IUPAC Name2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1c(C(F)(F)F)ccc(Sc2ccc(C(F)(F)F)c(CC)c2C#CC2CCCC2)c1C#CC1CCCC1
InChIInChI=1S/C32H32F6S/c1-3-23-25(15-13-21-9-5-6-10-21)29(19-17-27(23)31(33,34)35)39-30-20-18-28(32(36,37)38)24(4-2)26(30)16-14-22-11-7-8-12-22/h17-22H,3-12H2,1-2H3
InChIKeyFLWAVEQERSDFTA-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 510.08
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-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene (CID 87942910) is 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene is CCc1c(C(F)(F)F)ccc(Sc2ccc(C(F)(F)F)c(CC)c2C#CC2CCCC2)c1C#CC1CCCC1.
What is the InChIKey of 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene?
The InChIKey is FLWAVEQERSDFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6S/c1-3-23-25(15-13-21-9-5-6-10-21)29(19-17-27(23)31(33,34)35)39-30-20-18-28(32(36,37)38)24(4-2)26(30)16-14-22-11-7-8-12-22/h17-22H,3-12H2,1-2H3.
What are the key properties of 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene?
2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene has a molecular weight of 562.66 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethynyl)-1-[2-(2-cyclopentylethynyl)-3-ethyl-4-(trifluoromethyl)phenyl]sulfanyl-3-ethyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 87942910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).