5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C78H118N4S8 — CID 121274368

About 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 121274368) has the molecular formula C78H118N4S8 and a molecular weight of 1368.37 g/mol. Its IUPAC name is 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

• Compound Name: 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
• PubChem CID: 121274368
• Molecular Formula: C78H118N4S8
• Molecular Weight: 1368.37 g/mol
• Exact Mass: 1366.71
• IUPAC Name: 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CCCCCC)nc6s5)s4)cc3CC(CCCCCCCC)CCCCCCCCCC)nc2s1
• InChI: InChI=1S/C78H118N4S8/c1-9-15-21-27-31-33-37-41-46-59(45-39-35-29-23-17-11-3)53-63-52-58(8)84-69(63)73-81-77-78(89-73)82-74(90-77)70-64(54-60(47-40-36-30-24-18-12-4)48-42-38-34-32-28-22-16-10-2)56-66(86-70)65-55-62(50-44-26-20-14-6)68(85-65)72-80-76-75(88-72)79-71(87-76)67-61(51-57(7)83-67)49-43-25-19-13-5/h51-52,55-56,59-60H,9-50,53-54H2,1-8H3
• InChIKey: TVZUKVSJRMRGBV-UHFFFAOYSA-N
• XLogP: 30.14
• TPSA: 51.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 51
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.37
LogP ≤ 5	30.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The IUPAC name of 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 121274368) is 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

What is the SMILES notation for 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The canonical SMILES for 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(CCCCCC)c(-c5nc6sc(-c7sc(C)cc7CCCCCC)nc6s5)s4)cc3CC(CCCCCCCC)CCCCCCCCCC)nc2s1.

What is the InChIKey of 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The InChIKey is TVZUKVSJRMRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H118N4S8/c1-9-15-21-27-31-33-37-41-46-59(45-39-35-29-23-17-11-3)53-63-52-58(8)84-69(63)73-81-77-78(89-73)82-74(90-77)70-64(54-60(47-40-36-30-24-18-12-4)48-42-38-34-32-28-22-16-10-2)56-66(86-70)65-55-62(50-44-26-20-14-6)68(85-65)72-80-76-75(88-72)79-71(87-76)67-61(51-57(7)83-67)49-43-25-19-13-5/h51-52,55-56,59-60H,9-50,53-54H2,1-8H3.

What are the key properties of 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 1368.37 g/mol, XLogP of 30.14, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 121274368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).