4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole

C47H47F2N3S5 — CID 132837689

About 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole

4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole (PubChem CID 132837689) has the molecular formula C47H47F2N3S5 and a molecular weight of 852.24 g/mol. Its IUPAC name is 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole
• PubChem CID: 132837689
• Molecular Formula: C47H47F2N3S5
• Molecular Weight: 852.24 g/mol
• Exact Mass: 851.23
• IUPAC Name: 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2ccc(F)cc2c2cc(F)c(-c3cc4sc(-c5ccc(-c6cc7sccc7s6)c6nsnc56)cc4s3)cc21
• InChI: InChI=1S/C47H47F2N3S5/c1-3-5-7-9-11-13-15-30(16-14-12-10-8-6-4-2)52-37-20-17-29(48)23-33(37)34-24-36(49)35(25-38(34)52)42-28-45-44(56-42)27-41(55-45)32-19-18-31(46-47(32)51-57-50-46)40-26-43-39(54-40)21-22-53-43/h17-28,30H,3-16H2,1-2H3
• InChIKey: MLNHHKOXVJLJNR-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.24
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole (CID 132837689) is 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)n1c2ccc(F)cc2c2cc(F)c(-c3cc4sc(-c5ccc(-c6cc7sccc7s6)c6nsnc56)cc4s3)cc21.

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

The InChIKey is MLNHHKOXVJLJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N3S5/c1-3-5-7-9-11-13-15-30(16-14-12-10-8-6-4-2)52-37-20-17-29(48)23-33(37)34-24-36(49)35(25-38(34)52)42-28-45-44(56-42)27-41(55-45)32-19-18-31(46-47(32)51-57-50-46)40-26-43-39(54-40)21-22-53-43/h17-28,30H,3-16H2,1-2H3.

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

4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole has a molecular weight of 852.24 g/mol, XLogP of 17.67, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,6-difluoro-9-heptadecan-9-ylcarbazol-2-yl)thieno[3,2-b]thiophen-2-yl]-7-thieno[3,2-b]thiophen-5-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 132837689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).