4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C78H112N2S7 — CID 101486889

About 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 101486889) has the molecular formula C78H112N2S7 and a molecular weight of 1302.24 g/mol. Its IUPAC name is 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 101486889
• Molecular Formula: C78H112N2S7
• Molecular Weight: 1302.24 g/mol
• Exact Mass: 1300.69
• IUPAC Name: 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCc1csc(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCCCC)c(-c6cc(CCCCCCCC)c(-c7cc(CCCCCCCC)cs7)s6)s5)c5nsnc45)cc3CCCCCCCC)cc2CCCCCCCC)c1
• InChI: InChI=1S/C78H112N2S7/c1-7-13-19-25-31-37-43-59-51-69(81-57-59)75-63(47-41-35-29-23-17-11-5)55-71(85-75)77-61(45-39-33-27-21-15-9-3)53-67(83-77)65-49-50-66(74-73(65)79-87-80-74)68-54-62(46-40-34-28-22-16-10-4)78(84-68)72-56-64(48-42-36-30-24-18-12-6)76(86-72)70-52-60(58-82-70)44-38-32-26-20-14-8-2/h49-58H,7-48H2,1-6H3
• InChIKey: VJZLLLJGAGIQNK-UHFFFAOYSA-N
• XLogP: 29.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.24
LogP ≤ 5	29.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 101486889) is 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCc1csc(-c2sc(-c3sc(-c4ccc(-c5cc(CCCCCCCC)c(-c6cc(CCCCCCCC)c(-c7cc(CCCCCCCC)cs7)s6)s5)c5nsnc45)cc3CCCCCCCC)cc2CCCCCCCC)c1.

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

The InChIKey is VJZLLLJGAGIQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H112N2S7/c1-7-13-19-25-31-37-43-59-51-69(81-57-59)75-63(47-41-35-29-23-17-11-5)55-71(85-75)77-61(45-39-33-27-21-15-9-3)53-67(83-77)65-49-50-66(74-73(65)79-87-80-74)68-54-62(46-40-34-28-22-16-10-4)78(84-68)72-56-64(48-42-36-30-24-18-12-6)76(86-72)70-52-60(58-82-70)44-38-32-26-20-14-8-2/h49-58H,7-48H2,1-6H3.

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

4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1302.24 g/mol, XLogP of 29.48, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 101486889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).