2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C28H10F6N6O4S6 — CID 122549927

About 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 122549927) has the molecular formula C28H10F6N6O4S6 and a molecular weight of 800.82 g/mol. Its IUPAC name is 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

• Compound Name: 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• PubChem CID: 122549927
• Molecular Formula: C28H10F6N6O4S6
• Molecular Weight: 800.82 g/mol
• Exact Mass: 799.90
• IUPAC Name: 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc([N+](=O)[O-])c(SC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1SC(F)(F)F
• InChI: InChI=1S/C28H10F6N6O4S6/c29-27(30,31)47-19-9-11(1-3-13(19)39(41)42)15-5-7-17(45-15)21-23-25(37-49-35-23)22(26-24(21)36-50-38-26)18-8-6-16(46-18)12-2-4-14(40(43)44)20(10-12)48-28(32,33)34/h1-10H
• InChIKey: WSLBSBHZZLBMKO-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 136.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.82
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The IUPAC name of 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 122549927) is 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

What is the SMILES notation for 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The canonical SMILES for 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is O=[N+]([O-])c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc([N+](=O)[O-])c(SC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)cc1SC(F)(F)F.

What is the InChIKey of 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The InChIKey is WSLBSBHZZLBMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F6N6O4S6/c29-27(30,31)47-19-9-11(1-3-13(19)39(41)42)15-5-7-17(45-15)21-23-25(37-49-35-23)22(26-24(21)36-50-38-26)18-8-6-16(46-18)12-2-4-14(40(43)44)20(10-12)48-28(32,33)34/h1-10H.

What are the key properties of 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 800.82 g/mol, XLogP of 12.25, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[5-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 122549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).