5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole

C48H48N6S8 — CID 157435339

About 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole

5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole (PubChem CID 157435339) has the molecular formula C48H48N6S8 and a molecular weight of 965.49 g/mol. Its IUPAC name is 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole.

Molecular Properties

• Compound Name: 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole
• PubChem CID: 157435339
• Molecular Formula: C48H48N6S8
• Molecular Weight: 965.49 g/mol
• Exact Mass: 964.17
• IUPAC Name: 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole
• SMILES: Cc1cc(CC(C)C)c(-c2nc3sc(-c4sc(-c5sc(-c6cc7c(cc(-c8cc(CC(C)C)c(C)s8)c8nsnc87)c7nsnc67)cc5CC(C)C)cc4CC(C)C)nc3s2)s1
• InChI: InChI=1S/C48H48N6S8/c1-21(2)11-27-16-35(56-26(27)10)33-19-31-32(38-40(33)53-61-51-38)20-34(41-39(31)52-62-54-41)36-17-29(13-23(5)6)42(57-36)37-18-30(14-24(7)8)44(58-37)46-50-48-47(60-46)49-45(59-48)43-28(12-22(3)4)15-25(9)55-43/h15-24H,11-14H2,1-10H3
• InChIKey: XNYCMGIXWKXXJB-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 77.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.49
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The IUPAC name of 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole (CID 157435339) is 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole.

What is the SMILES notation for 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The canonical SMILES for 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole is Cc1cc(CC(C)C)c(-c2nc3sc(-c4sc(-c5sc(-c6cc7c(cc(-c8cc(CC(C)C)c(C)s8)c8nsnc87)c7nsnc67)cc5CC(C)C)cc4CC(C)C)nc3s2)s1.

What is the InChIKey of 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

The InChIKey is XNYCMGIXWKXXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6S8/c1-21(2)11-27-16-35(56-26(27)10)33-19-31-32(38-40(33)53-61-51-38)20-34(41-39(31)52-62-54-41)36-17-29(13-23(5)6)42(57-36)37-18-30(14-24(7)8)44(58-37)46-50-48-47(60-46)49-45(59-48)43-28(12-22(3)4)15-25(9)55-43/h15-24H,11-14H2,1-10H3.

What are the key properties of 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole?

5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole has a molecular weight of 965.49 g/mol, XLogP of 16.91, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methyl-4-(2-methylpropyl)thiophen-2-yl]-10-[5-[5-[2-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-(2-methylpropyl)thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazole is sourced from PubChem (CID 157435339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).