4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

C66H80Br2F2N4O2S6 — CID 147040275

About 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole

4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 147040275) has the molecular formula C66H80Br2F2N4O2S6 and a molecular weight of 1351.60 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
• PubChem CID: 147040275
• Molecular Formula: C66H80Br2F2N4O2S6
• Molecular Weight: 1351.60 g/mol
• Exact Mass: 1348.29
• IUPAC Name: 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCC(CCCCCC)COc1cc(-c2ccc(-c3cc(F)c(-c4ccc(Br)s4)c4nsnc34)s2)c(OCC(CCCCCC)CCCCCCCC)cc1-c1ccc(C2=CC(F)=C(c3ccc(Br)s3)C3=NSNC23)s1
• InChI: InChI=1S/C66H80Br2F2N4O2S6/c1-5-9-13-17-19-23-27-43(25-21-15-11-7-3)41-75-51-39-46(54-30-32-56(78-54)48-38-50(70)62(58-34-36-60(68)80-58)66-64(48)72-82-74-66)52(76-42-44(26-22-16-12-8-4)28-24-20-18-14-10-6-2)40-45(51)53-29-31-55(77-53)47-37-49(69)61(57-33-35-59(67)79-57)65-63(47)71-81-73-65/h29-40,43-44,63,71H,5-28,41-42H2,1-4H3
• InChIKey: AZHWPNNNVOYFGC-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 68.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.60
LogP ≤ 5	24.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The IUPAC name of 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole (CID 147040275) is 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1cc(-c2ccc(-c3cc(F)c(-c4ccc(Br)s4)c4nsnc34)s2)c(OCC(CCCCCC)CCCCCCCC)cc1-c1ccc(C2=CC(F)=C(c3ccc(Br)s3)C3=NSNC23)s1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

The InChIKey is AZHWPNNNVOYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80Br2F2N4O2S6/c1-5-9-13-17-19-23-27-43(25-21-15-11-7-3)41-75-51-39-46(54-30-32-56(78-54)48-38-50(70)62(58-34-36-60(68)80-58)66-64(48)72-82-74-66)52(76-42-44(26-22-16-12-8-4)28-24-20-18-14-10-6-2)40-45(51)53-29-31-55(77-53)47-37-49(69)61(57-33-35-59(67)79-57)65-63(47)71-81-73-65/h29-40,43-44,63,71H,5-28,41-42H2,1-4H3.

What are the key properties of 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole?

4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 1351.60 g/mol, XLogP of 24.46, 36 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 147040275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).