2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane

C40H48F6S — CID 87943392

IUPAC2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(F)(F)F)c2C#CC2CCCCCC2)c(C#CC2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C40H48F6S/c1-37(2,3)29-23-33(39(41,42)43)31(21-19-27-15-11-7-8-12-16-27)35(25-29)47-36-26-30(38(4,5)6)24-34(40(44,45)46)32(36)22-20-28-17-13-9-10-14-18-28/h23-28H,7-18H2,1-6H3
InChIKeyYWTHOJZRLAHLBK-UHFFFAOYSA-N
MW674.88 g/mol
LogP13.11
Rot. Bonds2

About 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane

2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane (PubChem CID 87943392) has the molecular formula C40H48F6S and a molecular weight of 674.88 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane
PubChem CID87943392
Molecular FormulaC40H48F6S
Molecular Weight674.88 g/mol
Exact Mass674.34
IUPAC Name2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(F)(F)F)c2C#CC2CCCCCC2)c(C#CC2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C40H48F6S/c1-37(2,3)29-23-33(39(41,42)43)31(21-19-27-15-11-7-8-12-16-27)35(25-29)47-36-26-30(38(4,5)6)24-34(40(44,45)46)32(36)22-20-28-17-13-9-10-14-18-28/h23-28H,7-18H2,1-6H3
InChIKeyYWTHOJZRLAHLBK-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 513.11
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-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane?
The IUPAC name of 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane (CID 87943392) is 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane.
What is the SMILES notation for 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane?
The canonical SMILES for 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane is CC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(F)(F)F)c2C#CC2CCCCCC2)c(C#CC2CCCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane?
The InChIKey is YWTHOJZRLAHLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F6S/c1-37(2,3)29-23-33(39(41,42)43)31(21-19-27-15-11-7-8-12-16-27)35(25-29)47-36-26-30(38(4,5)6)24-34(40(44,45)46)32(36)22-20-28-17-13-9-10-14-18-28/h23-28H,7-18H2,1-6H3.
What are the key properties of 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane?
2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane has a molecular weight of 674.88 g/mol, XLogP of 13.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[5-tert-butyl-2-(2-cycloheptylethynyl)-3-(trifluoromethyl)phenyl]sulfanyl-6-(trifluoromethyl)phenyl]ethynylcycloheptane is sourced from PubChem (CID 87943392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).