4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium

C56H24F12N8O4S8 — CID 139177246

About 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium

4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium (PubChem CID 139177246) has the molecular formula C56H24F12N8O4S8 and a molecular weight of 1357.37 g/mol. Its IUPAC name is 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium.

Molecular Properties

• Compound Name: 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium
• PubChem CID: 139177246
• Molecular Formula: C56H24F12N8O4S8
• Molecular Weight: 1357.37 g/mol
• Exact Mass: 1355.95
• IUPAC Name: 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium
• SMILES: FC(F)(F)Oc1ccccc1-c1ccc(-c2c3c(c(-c4ccc(-c5ccccc5OC(F)(F)F)s4)c4c2=N[S+]=N4)=N[S+]=N3)s1.FC(F)(F)Oc1ccccc1-c1ccc(-c2c3c(c(-c4ccc(-c5ccccc5OC(F)(F)F)s4)c4nsnc24)[N-]S[N-]3)s1
• InChI: InChI=1S/2C28H12F6N4O2S4/c2*29-27(30,31)39-15-7-3-1-5-13(15)17-9-11-19(41-17)21-23-25(37-43-35-23)22(26-24(21)36-44-38-26)20-12-10-18(42-20)14-6-2-4-8-16(14)40-28(32,33)34/h2*1-12H/q-2;+2
• InChIKey: ZPMAHGKSEKEYMV-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 140.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.37
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium?

The IUPAC name of 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium (CID 139177246) is 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium.

What is the SMILES notation for 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium?

The canonical SMILES for 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium is FC(F)(F)Oc1ccccc1-c1ccc(-c2c3c(c(-c4ccc(-c5ccccc5OC(F)(F)F)s4)c4c2=N[S+]=N4)=N[S+]=N3)s1.FC(F)(F)Oc1ccccc1-c1ccc(-c2c3c(c(-c4ccc(-c5ccccc5OC(F)(F)F)s4)c4nsnc24)[N-]S[N-]3)s1.

What is the InChIKey of 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium?

The InChIKey is ZPMAHGKSEKEYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H12F6N4O2S4/c2*29-27(30,31)39-15-7-3-1-5-13(15)17-9-11-19(41-17)21-23-25(37-43-35-23)22(26-24(21)36-44-38-26)20-12-10-18(42-20)14-6-2-4-8-16(14)40-28(32,33)34/h2*1-12H/q-2;+2.

What are the key properties of 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium?

4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium has a molecular weight of 1357.37 g/mol, XLogP of 21.03, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-5,7-diide;4,8-bis[5-[2-(trifluoromethoxy)phenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole-2,6-diium is sourced from PubChem (CID 139177246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).