4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole

C84H94N2S10 — CID 58121563

About 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58121563) has the molecular formula C84H94N2S10 and a molecular weight of 1452.36 g/mol. Its IUPAC name is 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 58121563
• Molecular Formula: C84H94N2S10
• Molecular Weight: 1452.36 g/mol
• Exact Mass: 1450.46
• IUPAC Name: 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCCCCC)c(-c6ccc(-c7ccc(-c8sc(-c9ccc%10sc%11ccc(C)cc%11c%10c9)cc8CCCCCCCC)s7)s6)s5)c5nsnc45)cc3CCCCCCCC)s2)s1
• InChI: InChI=1S/C84H94N2S10/c1-7-11-15-19-23-27-31-58-50-56(6)87-81(58)72-45-41-68(89-72)69-43-47-74(91-69)83-60(33-29-25-21-17-13-9-3)53-77(94-83)62-37-38-63(80-79(62)85-96-86-80)78-54-61(34-30-26-22-18-14-10-4)84(95-78)75-48-44-71(92-75)70-42-46-73(90-70)82-59(32-28-24-20-16-12-8-2)52-76(93-82)57-36-40-67-65(51-57)64-49-55(5)35-39-66(64)88-67/h35-54H,7-34H2,1-6H3
• InChIKey: LTRAPGFWVLUKOZ-UHFFFAOYSA-N
• XLogP: 31.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.36
LogP ≤ 5	31.78
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-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 58121563) is 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCCCCC)c(-c6ccc(-c7ccc(-c8sc(-c9ccc%10sc%11ccc(C)cc%11c%10c9)cc8CCCCCCCC)s7)s6)s5)c5nsnc45)cc3CCCCCCCC)s2)s1.

What is the InChIKey of 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is LTRAPGFWVLUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94N2S10/c1-7-11-15-19-23-27-31-58-50-56(6)87-81(58)72-45-41-68(89-72)69-43-47-74(91-69)83-60(33-29-25-21-17-13-9-3)53-77(94-83)62-37-38-63(80-79(62)85-96-86-80)78-54-61(34-30-26-22-18-14-10-4)84(95-78)75-48-44-71(92-75)70-42-46-73(90-70)82-59(32-28-24-20-16-12-8-2)52-76(93-82)57-36-40-67-65(51-57)64-49-55(5)35-39-66(64)88-67/h35-54H,7-34H2,1-6H3.

What are the key properties of 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole?

4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1452.36 g/mol, XLogP of 31.78, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58121563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).