4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C86H104N2S7 — CID 59141197

About 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59141197) has the molecular formula C86H104N2S7 and a molecular weight of 1390.26 g/mol. Its IUPAC name is 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 59141197
• Molecular Formula: C86H104N2S7
• Molecular Weight: 1390.26 g/mol
• Exact Mass: 1388.62
• IUPAC Name: 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1ccsc1/C=C/c1ccc(/C=C/c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sccc8CCCCCC)cc7)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)cc1
• InChI: InChI=1S/C86H104N2S7/c1-7-13-19-25-31-67-55-57-89-75(67)51-45-63-37-41-65(42-38-63)47-53-77-69(33-27-21-15-9-3)59-81(91-77)85-71(35-29-23-17-11-5)61-79(93-85)73-49-50-74(84-83(73)87-95-88-84)80-62-72(36-30-24-18-12-6)86(94-80)82-60-70(34-28-22-16-10-4)78(92-82)54-48-66-43-39-64(40-44-66)46-52-76-68(56-58-90-76)32-26-20-14-8-2/h37-62H,7-36H2,1-6H3/b51-45+,52-46+,53-47+,54-48+
• InChIKey: QHCNOVJQDZMFHS-UQRCXFNASA-N
• XLogP: 30.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.26
LogP ≤ 5	30.15
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-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59141197) is 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1ccsc1/C=C/c1ccc(/C=C/c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sccc8CCCCCC)cc7)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)cc1.

What is the InChIKey of 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is QHCNOVJQDZMFHS-UQRCXFNASA-N. The full InChI is InChI=1S/C86H104N2S7/c1-7-13-19-25-31-67-55-57-89-75(67)51-45-63-37-41-65(42-38-63)47-53-77-69(33-27-21-15-9-3)59-81(91-77)85-71(35-29-23-17-11-5)61-79(93-85)73-49-50-74(84-83(73)87-95-88-84)80-62-72(36-30-24-18-12-6)86(94-80)82-60-70(34-28-22-16-10-4)78(92-82)54-48-66-43-39-64(40-44-66)46-52-76-68(56-58-90-76)32-26-20-14-8-2/h37-62H,7-36H2,1-6H3/b51-45+,52-46+,53-47+,54-48+.

What are the key properties of 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1390.26 g/mol, XLogP of 30.15, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59141197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).