4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole

C87H118N4O3S5 — CID 170253364

About 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole

4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole (PubChem CID 170253364) has the molecular formula C87H118N4O3S5 and a molecular weight of 1428.26 g/mol. Its IUPAC name is 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole
• PubChem CID: 170253364
• Molecular Formula: C87H118N4O3S5
• Molecular Weight: 1428.26 g/mol
• Exact Mass: 1426.78
• IUPAC Name: 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCc1c2cc(-c3c(OCCCCCCCC)c(C)c(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccccc6)c6nsnc56)s4)c4nsnc34)sc2c(CCCCCCCCCCCC)c2cc(-c3ccccc3)sc12
• InChI: InChI=1S/C87H118N4O3S5/c1-7-12-17-22-27-29-31-33-35-46-55-67-69-62-73(65-51-42-40-43-52-65)96-86(69)68(56-47-36-34-32-30-28-23-18-13-8-2)70-63-74(97-87(67)70)78-82-79(88-98-91-82)75(64(6)83(78)92-59-48-37-24-19-14-9-3)71-57-58-72(95-71)77-81-80(89-99-90-81)76(66-53-44-41-45-54-66)84(93-60-49-38-25-20-15-10-4)85(77)94-61-50-39-26-21-16-11-5/h40-45,51-54,57-58,62-63H,7-39,46-50,55-56,59-61H2,1-6H3
• InChIKey: ZTRHFAJESRGYJX-UHFFFAOYSA-N
• XLogP: 29.98
• TPSA: 79.25 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 51
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.26
LogP ≤ 5	29.98
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 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole?

The IUPAC name of 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole (CID 170253364) is 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole?

The canonical SMILES for 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1c2cc(-c3c(OCCCCCCCC)c(C)c(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccccc6)c6nsnc56)s4)c4nsnc34)sc2c(CCCCCCCCCCCC)c2cc(-c3ccccc3)sc12.

What is the InChIKey of 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole?

The InChIKey is ZTRHFAJESRGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H118N4O3S5/c1-7-12-17-22-27-29-31-33-35-46-55-67-69-62-73(65-51-42-40-43-52-65)96-86(69)68(56-47-36-34-32-30-28-23-18-13-8-2)70-63-74(97-87(67)70)78-82-79(88-98-91-82)75(64(6)83(78)92-59-48-37-24-19-14-9-3)71-57-58-72(95-71)77-81-80(89-99-90-81)76(66-53-44-41-45-54-66)84(93-60-49-38-25-20-15-10-4)85(77)94-61-50-39-26-21-16-11-5/h40-45,51-54,57-58,62-63H,7-39,46-50,55-56,59-61H2,1-6H3.

What are the key properties of 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole?

4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole has a molecular weight of 1428.26 g/mol, XLogP of 29.98, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 170253364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).