5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole

C60H92N4S4 — CID 153316337

About 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole

5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole (PubChem CID 153316337) has the molecular formula C60H92N4S4 and a molecular weight of 997.69 g/mol. Its IUPAC name is 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole.

Molecular Properties

• Compound Name: 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
• PubChem CID: 153316337
• Molecular Formula: C60H92N4S4
• Molecular Weight: 997.69 g/mol
• Exact Mass: 996.62
• IUPAC Name: 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cc1cc(C)sc1-c1cc2c(cc(-c3sc(C)cc3CC(CCCCCCCC)CCCCCCCCCC)c3nsnc32)c2nsnc12
• InChI: InChI=1S/C60H92N4S4/c1-7-11-15-19-23-25-29-33-37-47(35-31-27-21-17-13-9-3)41-49-39-45(5)65-59(49)53-43-51-52(55-57(53)63-67-61-55)44-54(58-56(51)62-68-64-58)60-50(40-46(6)66-60)42-48(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-40,43-44,47-48H,7-38,41-42H2,1-6H3
• InChIKey: UZYKWNMBGLYXPA-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.69
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?

The IUPAC name of 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole (CID 153316337) is 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole.

What is the SMILES notation for 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?

The canonical SMILES for 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(C)sc1-c1cc2c(cc(-c3sc(C)cc3CC(CCCCCCCC)CCCCCCCCCC)c3nsnc32)c2nsnc12.

What is the InChIKey of 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?

The InChIKey is UZYKWNMBGLYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N4S4/c1-7-11-15-19-23-25-29-33-37-47(35-31-27-21-17-13-9-3)41-49-39-45(5)65-59(49)53-43-51-52(55-57(53)63-67-61-55)44-54(58-56(51)62-68-64-58)60-50(40-46(6)66-60)42-48(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-40,43-44,47-48H,7-38,41-42H2,1-6H3.

What are the key properties of 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole?

5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole has a molecular weight of 997.69 g/mol, XLogP of 21.80, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole is sourced from PubChem (CID 153316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).