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

C28H24F6S — CID 87943112

IUPAC2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CC2)c(C#CC2CC2)c1C(F)(F)F
InChIInChI=1S/C28H24F6S/c1-3-19-11-15-23(21(13-9-17-5-6-17)25(19)27(29,30)31)35-24-16-12-20(4-2)26(28(32,33)34)22(24)14-10-18-7-8-18/h11-12,15-18H,3-8H2,1-2H3
InChIKeyJBWGQFPJKXQZIJ-UHFFFAOYSA-N
MW506.56 g/mol
LogP8.52
Rot. Bonds4

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

2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene (PubChem CID 87943112) has the molecular formula C28H24F6S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
PubChem CID87943112
Molecular FormulaC28H24F6S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene
SMILESCCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CC2)c(C#CC2CC2)c1C(F)(F)F
InChIInChI=1S/C28H24F6S/c1-3-19-11-15-23(21(13-9-17-5-6-17)25(19)27(29,30)31)35-24-16-12-20(4-2)26(28(32,33)34)22(24)14-10-18-7-8-18/h11-12,15-18H,3-8H2,1-2H3
InChIKeyJBWGQFPJKXQZIJ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 58.52
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-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene (CID 87943112) is 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene is CCc1ccc(Sc2ccc(CC)c(C(F)(F)F)c2C#CC2CC2)c(C#CC2CC2)c1C(F)(F)F.
What is the InChIKey of 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
The InChIKey is JBWGQFPJKXQZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6S/c1-3-19-11-15-23(21(13-9-17-5-6-17)25(19)27(29,30)31)35-24-16-12-20(4-2)26(28(32,33)34)22(24)14-10-18-7-8-18/h11-12,15-18H,3-8H2,1-2H3.
What are the key properties of 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene?
2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene has a molecular weight of 506.56 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethynyl)-1-[2-(2-cyclopropylethynyl)-4-ethyl-3-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87943112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).