5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C63H87F2N3OS3 — CID 122217083

About 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 122217083) has the molecular formula C63H87F2N3OS3 and a molecular weight of 1036.61 g/mol. Its IUPAC name is 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• PubChem CID: 122217083
• Molecular Formula: C63H87F2N3OS3
• Molecular Weight: 1036.61 g/mol
• Exact Mass: 1035.60
• IUPAC Name: 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)n1c2cc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)ccc2c2c(OCC(CCCCCC)CCCCCCCC)cccc21
• InChI: InChI=1S/C63H87F2N3OS3/c1-5-9-13-17-20-22-25-29-35-49(36-30-26-23-21-18-14-10-6-2)68-51-37-31-38-53(69-46-47(33-27-16-12-8-4)34-28-24-19-15-11-7-3)57(51)50-41-40-48(45-52(50)68)54-42-43-56(71-54)59-61(65)60(64)58(55-39-32-44-70-55)62-63(59)67-72-66-62/h31-32,37-45,47,49H,5-30,33-36,46H2,1-4H3
• InChIKey: PSZCTAFDAWBBSO-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 39.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.61
LogP ≤ 5	22.52
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-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 122217083) is 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

What is the SMILES notation for 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The canonical SMILES for 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCCCC)n1c2cc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)ccc2c2c(OCC(CCCCCC)CCCCCCCC)cccc21.

What is the InChIKey of 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The InChIKey is PSZCTAFDAWBBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H87F2N3OS3/c1-5-9-13-17-20-22-25-29-35-49(36-30-26-23-21-18-14-10-6-2)68-51-37-31-38-53(69-46-47(33-27-16-12-8-4)34-28-24-19-15-11-7-3)57(51)50-41-40-48(45-52(50)68)54-42-43-56(71-54)59-61(65)60(64)58(55-39-32-44-70-55)62-63(59)67-72-66-62/h31-32,37-45,47,49H,5-30,33-36,46H2,1-4H3.

What are the key properties of 5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

5,6-difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 1036.61 g/mol, XLogP of 22.52, 37 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-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 122217083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).