5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C26H20O2S — CID 70692451

IUPAC5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(C#Cc2ccccc2)c2sc3c(c12)CCCCC3
InChIInChI=1S/C26H20O2S/c27-26-23-20-14-8-3-9-15-22(20)29-25(23)21(17-16-18-10-4-1-5-11-18)24(28-26)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyXGSLKIYHGQECCE-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.19
Rot. Bonds1

About 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70692451) has the molecular formula C26H20O2S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70692451
Molecular FormulaC26H20O2S
Molecular Weight396.51 g/mol
Exact Mass396.12
IUPAC Name5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1oc(-c2ccccc2)c(C#Cc2ccccc2)c2sc3c(c12)CCCCC3
InChIInChI=1S/C26H20O2S/c27-26-23-20-14-8-3-9-15-22(20)29-25(23)21(17-16-18-10-4-1-5-11-18)24(28-26)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyXGSLKIYHGQECCE-UHFFFAOYSA-N
XLogP6.19
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70692451) is 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1oc(-c2ccccc2)c(C#Cc2ccccc2)c2sc3c(c12)CCCCC3.
What is the InChIKey of 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is XGSLKIYHGQECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2S/c27-26-23-20-14-8-3-9-15-22(20)29-25(23)21(17-16-18-10-4-1-5-11-18)24(28-26)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-15H2.
What are the key properties of 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 396.51 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-(2-phenylethynyl)-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 70692451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).