4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole

C74H112Br2F2N4O2S4 — CID 164890442

About 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole

4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 164890442) has the molecular formula C74H112Br2F2N4O2S4 and a molecular weight of 1415.81 g/mol. Its IUPAC name is 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
• PubChem CID: 164890442
• Molecular Formula: C74H112Br2F2N4O2S4
• Molecular Weight: 1415.81 g/mol
• Exact Mass: 1412.60
• IUPAC Name: 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCOc1c(F)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(Br)s2)c2nsnc2c1/C=C/c1c(OCCCCCCCCCC)c(F)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(Br)s2)c2nsnc12
• InChI: InChI=1S/C74H112Br2F2N4O2S4/c1-7-13-19-25-29-31-35-41-49-83-71-59(67-69(81-87-79-67)63(65(71)77)61-53-57(73(75)85-61)51-55(43-37-23-17-11-5)45-39-33-27-21-15-9-3)47-48-60-68-70(82-88-80-68)64(66(78)72(60)84-50-42-36-32-30-26-20-14-8-2)62-54-58(74(76)86-62)52-56(44-38-24-18-12-6)46-40-34-28-22-16-10-4/h47-48,53-56H,7-46,49-52H2,1-6H3/b48-47+
• InChIKey: IAJUBKXQHMMWJL-QJGAVIKSSA-N
• XLogP: 27.92
• TPSA: 70.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.81
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole (CID 164890442) is 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole is CCCCCCCCCCOc1c(F)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(Br)s2)c2nsnc2c1/C=C/c1c(OCCCCCCCCCC)c(F)c(-c2cc(CC(CCCCCC)CCCCCCCC)c(Br)s2)c2nsnc12.

What is the InChIKey of 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole?

The InChIKey is IAJUBKXQHMMWJL-QJGAVIKSSA-N. The full InChI is InChI=1S/C74H112Br2F2N4O2S4/c1-7-13-19-25-29-31-35-41-49-83-71-59(67-69(81-87-79-67)63(65(71)77)61-53-57(73(75)85-61)51-55(43-37-23-17-11-5)45-39-33-27-21-15-9-3)47-48-60-68-70(82-88-80-68)64(66(78)72(60)84-50-42-36-32-30-26-20-14-8-2)62-54-58(74(76)86-62)52-56(44-38-24-18-12-6)46-40-34-28-22-16-10-4/h47-48,53-56H,7-46,49-52H2,1-6H3/b48-47+.

What are the key properties of 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole?

4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 1415.81 g/mol, XLogP of 27.92, 52 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 164890442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).