7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

C24H18OS3 — CID 4284642

IUPAC7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCOc1ccc(C2=CC3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C24H18OS3/c1-25-20-14-12-17(13-15-20)21-16-22-23(18-8-4-2-5-9-18)24(27-28(22)26-21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyKXEMSMLICUGYSM-UHFFFAOYSA-N
MW418.61 g/mol
LogP7.37
Rot. Bonds4

About 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 4284642) has the molecular formula C24H18OS3 and a molecular weight of 418.61 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID4284642
Molecular FormulaC24H18OS3
Molecular Weight418.61 g/mol
Exact Mass418.05
IUPAC Name7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCOc1ccc(C2=CC3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C24H18OS3/c1-25-20-14-12-17(13-15-20)21-16-22-23(18-8-4-2-5-9-18)24(27-28(22)26-21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyKXEMSMLICUGYSM-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 4284642) is 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is COc1ccc(C2=CC3=S(S2)SC(c2ccccc2)=C3c2ccccc2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is KXEMSMLICUGYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18OS3/c1-25-20-14-12-17(13-15-20)21-16-22-23(18-8-4-2-5-9-18)24(27-28(22)26-21)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 418.61 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 4284642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).