8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H17Cl2F3N2O3S2 — CID 3937193

About 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 3937193) has the molecular formula C28H17Cl2F3N2O3S2 and a molecular weight of 621.49 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 3937193
• Molecular Formula: C28H17Cl2F3N2O3S2
• Molecular Weight: 621.49 g/mol
• Exact Mass: 620.00
• IUPAC Name: 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C1C2Sc3c(sc(=O)n3Cc3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H17Cl2F3N2O3S2/c29-17-8-4-14(5-9-17)13-34-26-23(40-27(34)38)20(15-6-10-18(30)11-7-15)21-22(39-26)25(37)35(24(21)36)19-3-1-2-16(12-19)28(31,32)33/h1-12,20-22H,13H2
• InChIKey: NYZXVYTZZZIMKR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 59.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.49
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 3937193) is 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3c(sc(=O)n3Cc3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is NYZXVYTZZZIMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F3N2O3S2/c29-17-8-4-14(5-9-17)13-34-26-23(40-27(34)38)20(15-6-10-18(30)11-7-15)21-22(39-26)25(37)35(24(21)36)19-3-1-2-16(12-19)28(31,32)33/h1-12,20-22H,13H2.

What are the key properties of 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 621.49 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 3937193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).