7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C67H100F2N2S5 — CID 166957090

About 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 166957090) has the molecular formula C67H100F2N2S5 and a molecular weight of 1131.88 g/mol. Its IUPAC name is 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• PubChem CID: 166957090
• Molecular Formula: C67H100F2N2S5
• Molecular Weight: 1131.88 g/mol
• Exact Mass: 1130.65
• IUPAC Name: 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCC)CCCCCCCC)c(-c4ccc(C(C)(C)C)s4)s3)c3nsnc23)sc1-c1ccc(C(C)(C)C)s1
• InChI: InChI=1S/C67H100F2N2S5/c1-11-15-19-23-26-27-31-35-39-49(38-34-30-25-21-17-13-3)45-51-47-55(75-65(51)53-41-43-57(73-53)67(8,9)10)59-61(69)60(68)58(62-63(59)71-76-70-62)54-46-50(64(74-54)52-40-42-56(72-52)66(5,6)7)44-48(36-32-28-22-18-14-4)37-33-29-24-20-16-12-2/h40-43,46-49H,11-39,44-45H2,1-10H3
• InChIKey: AYLCRMGTSFMYCW-UHFFFAOYSA-N
• XLogP: 25.19
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.88
LogP ≤ 5	25.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The IUPAC name of 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 166957090) is 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCC)CCCCCCCC)c(-c4ccc(C(C)(C)C)s4)s3)c3nsnc23)sc1-c1ccc(C(C)(C)C)s1.

What is the InChIKey of 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The InChIKey is AYLCRMGTSFMYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H100F2N2S5/c1-11-15-19-23-26-27-31-35-39-49(38-34-30-25-21-17-13-3)45-51-47-55(75-65(51)53-41-43-57(73-53)67(8,9)10)59-61(69)60(68)58(62-63(59)71-76-70-62)54-46-50(64(74-54)52-40-42-56(72-52)66(5,6)7)44-48(36-32-28-22-18-14-4)37-33-29-24-20-16-12-2/h40-43,46-49H,11-39,44-45H2,1-10H3.

What are the key properties of 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1131.88 g/mol, XLogP of 25.19, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 166957090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).