4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

C44H46F6N4S4 — CID 137167438

About 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole

4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (PubChem CID 137167438) has the molecular formula C44H46F6N4S4 and a molecular weight of 873.14 g/mol. Its IUPAC name is 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.

Molecular Properties

• Compound Name: 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
• PubChem CID: 137167438
• Molecular Formula: C44H46F6N4S4
• Molecular Weight: 873.14 g/mol
• Exact Mass: 872.25
• IUPAC Name: 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
• SMILES: CCCCCCCCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCCCCCCC)c(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)cc1C(F)(F)F
• InChI: InChI=1S/C44H46F6N4S4/c1-3-5-7-9-11-13-15-27-17-19-29(25-31(27)43(45,46)47)33-21-23-35(55-33)37-39-41(53-57-51-39)38(42-40(37)52-58-54-42)36-24-22-34(56-36)30-20-18-28(32(26-30)44(48,49)50)16-14-12-10-8-6-4-2/h17-26,51,53H,3-16H2,1-2H3
• InChIKey: GWZJEHZZPJUNKV-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.14
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?

The IUPAC name of 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole (CID 137167438) is 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole.

What is the SMILES notation for 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?

The canonical SMILES for 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is CCCCCCCCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCCCCCCC)c(C(F)(F)F)c6)s5)c5nsnc35)NSN4)s2)cc1C(F)(F)F.

What is the InChIKey of 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?

The InChIKey is GWZJEHZZPJUNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F6N4S4/c1-3-5-7-9-11-13-15-27-17-19-29(25-31(27)43(45,46)47)33-21-23-35(55-33)37-39-41(53-57-51-39)38(42-40(37)52-58-54-42)36-24-22-34(56-36)30-20-18-28(32(26-30)44(48,49)50)16-14-12-10-8-6-4-2/h17-26,51,53H,3-16H2,1-2H3.

What are the key properties of 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole?

4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole has a molecular weight of 873.14 g/mol, XLogP of 16.73, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole is sourced from PubChem (CID 137167438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).