2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole

C49H29F6N3OS2 — CID 102326403

About 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole

2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 102326403) has the molecular formula C49H29F6N3OS2 and a molecular weight of 853.91 g/mol. Its IUPAC name is 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• PubChem CID: 102326403
• Molecular Formula: C49H29F6N3OS2
• Molecular Weight: 853.91 g/mol
• Exact Mass: 853.17
• IUPAC Name: 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1sc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2c1C1=C(c2c(C)sc3cc(-n4c5ccccc5c5ccccc54)ccc23)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C49H29F6N3OS2/c1-26-41(35-22-20-31(24-39(35)60-26)46-57-56-45(59-46)30-18-16-29(17-19-30)28-10-4-3-5-11-28)43-44(48(52,53)49(54,55)47(43,50)51)42-27(2)61-40-25-32(21-23-36(40)42)58-37-14-8-6-12-33(37)34-13-7-9-15-38(34)58/h3-25H,1-2H3
• InChIKey: AJGGXFRFJQUFCJ-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.91
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole (CID 102326403) is 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is Cc1sc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2c1C1=C(c2c(C)sc3cc(-n4c5ccccc5c5ccccc54)ccc23)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

The InChIKey is AJGGXFRFJQUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29F6N3OS2/c1-26-41(35-22-20-31(24-39(35)60-26)46-57-56-45(59-46)30-18-16-29(17-19-30)28-10-4-3-5-11-28)43-44(48(52,53)49(54,55)47(43,50)51)42-27(2)61-40-25-32(21-23-36(40)42)58-37-14-8-6-12-33(37)34-13-7-9-15-38(34)58/h3-25H,1-2H3.

What are the key properties of 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole?

2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 853.91 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(6-carbazol-9-yl-2-methyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-5-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 102326403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).