5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C51H64FN3OS3 — CID 122379184

About 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 122379184) has the molecular formula C51H64FN3OS3 and a molecular weight of 850.29 g/mol. Its IUPAC name is 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• PubChem CID: 122379184
• Molecular Formula: C51H64FN3OS3
• Molecular Weight: 850.29 g/mol
• Exact Mass: 849.42
• IUPAC Name: 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCOc1cccc2c1c1ccc(-c3ccc(-c4c(F)cc(-c5cccs5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C51H64FN3OS3/c1-4-7-10-13-16-19-24-38(25-20-17-14-11-8-5-2)55-42-26-22-27-44(56-33-21-18-15-12-9-6-3)48(42)39-30-29-37(35-43(39)55)45-31-32-47(58-45)49-41(52)36-40(46-28-23-34-57-46)50-51(49)54-59-53-50/h22-23,26-32,34-36,38H,4-21,24-25,33H2,1-3H3
• InChIKey: ZKZAPNDGBOGCGK-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 39.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.29
LogP ≤ 5	17.84
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-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The IUPAC name of 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 122379184) is 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

What is the SMILES notation for 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The canonical SMILES for 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc2c1c1ccc(-c3ccc(-c4c(F)cc(-c5cccs5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC.

What is the InChIKey of 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

The InChIKey is ZKZAPNDGBOGCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64FN3OS3/c1-4-7-10-13-16-19-24-38(25-20-17-14-11-8-5-2)55-42-26-22-27-44(56-33-21-18-15-12-9-6-3)48(42)39-30-29-37(35-43(39)55)45-31-32-47(58-45)49-41(52)36-40(46-28-23-34-57-46)50-51(49)54-59-53-50/h22-23,26-32,34-36,38H,4-21,24-25,33H2,1-3H3.

What are the key properties of 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?

5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 850.29 g/mol, XLogP of 17.84, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[5-(9-heptadecan-9-yl-5-octoxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 122379184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).