5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C59H79F2N3OS3 — CID 122217084

About 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 122217084) has the molecular formula C59H79F2N3OS3 and a molecular weight of 980.50 g/mol. Its IUPAC name is 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• PubChem CID: 122217084
• Molecular Formula: C59H79F2N3OS3
• Molecular Weight: 980.50 g/mol
• Exact Mass: 979.54
• IUPAC Name: 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCCCC)n1c2cc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)ccc2c2c(OCCCCCCCC)cccc21
• InChI: InChI=1S/C59H79F2N3OS3/c1-4-7-10-13-16-18-20-22-24-27-32-45(33-28-25-23-21-19-17-14-11-8-5-2)64-47-34-30-35-49(65-41-29-26-15-12-9-6-3)53(47)46-38-37-44(43-48(46)64)50-39-40-52(67-50)55-57(61)56(60)54(51-36-31-42-66-51)58-59(55)63-68-62-58/h30-31,34-40,42-43,45H,4-29,32-33,41H2,1-3H3
• InChIKey: ZBUWQLNSOMHGPU-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 39.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.50
LogP ≤ 5	21.10
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 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 122217084) is 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

What is the SMILES notation for 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The canonical SMILES for 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCCCCCC(CCCCCCCCCCCC)n1c2cc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)ccc2c2c(OCCCCCCCC)cccc21.

What is the InChIKey of 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The InChIKey is ZBUWQLNSOMHGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79F2N3OS3/c1-4-7-10-13-16-18-20-22-24-27-32-45(33-28-25-23-21-19-17-14-11-8-5-2)64-47-34-30-35-49(65-41-29-26-15-12-9-6-3)53(47)46-38-37-44(43-48(46)64)50-39-40-52(67-50)55-57(61)56(60)54(51-36-31-42-66-51)58-59(55)63-68-62-58/h30-31,34-40,42-43,45H,4-29,32-33,41H2,1-3H3.

What are the key properties of 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 980.50 g/mol, XLogP of 21.10, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 122217084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).