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

C63H72FN3OS3 — CID 122365493

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

5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 122365493) has the molecular formula C63H72FN3OS3 and a molecular weight of 1002.49 g/mol. Its IUPAC name is 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 122365493
• Molecular Formula: C63H72FN3OS3
• Molecular Weight: 1002.49 g/mol
• Exact Mass: 1001.48
• IUPAC Name: 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCOc1cc(-c2ccccc2)cc2c1c1ccc(-c3ccc(-c4cc(F)c(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C63H72FN3OS3/c1-4-7-10-13-16-25-32-49(33-26-17-14-11-8-5-2)67-53-41-47(34-35-50(53)60-54(67)42-48(45-28-21-19-22-29-45)43-55(60)68-40-27-18-15-12-9-6-3)57-36-38-58(69-57)51-44-52(64)61(63-62(51)65-71-66-63)59-39-37-56(70-59)46-30-23-20-24-31-46/h19-24,28-31,34-39,41-44,49H,4-18,25-27,32-33,40H2,1-3H3
• InChIKey: OHKTWKTWMHCVHW-UHFFFAOYSA-N
• XLogP: 21.18
• TPSA: 39.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.49
LogP ≤ 5	21.18
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-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 122365493) is 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole.

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

The canonical SMILES for 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCOc1cc(-c2ccccc2)cc2c1c1ccc(-c3ccc(-c4cc(F)c(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC.

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

The InChIKey is OHKTWKTWMHCVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72FN3OS3/c1-4-7-10-13-16-25-32-49(33-26-17-14-11-8-5-2)67-53-41-47(34-35-50(53)60-54(67)42-48(45-28-21-19-22-29-45)43-55(60)68-40-27-18-15-12-9-6-3)57-36-38-58(69-57)51-44-52(64)61(63-62(51)65-71-66-63)59-39-37-56(70-59)46-30-23-20-24-31-46/h19-24,28-31,34-39,41-44,49H,4-18,25-27,32-33,40H2,1-3H3.

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

5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1002.49 g/mol, XLogP of 21.18, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 122365493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).