3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene

C23H12F6I2S2 — CID 71652754

About 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene

3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene (PubChem CID 71652754) has the molecular formula C23H12F6I2S2 and a molecular weight of 720.28 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene.

Molecular Properties

• Compound Name: 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
• PubChem CID: 71652754
• Molecular Formula: C23H12F6I2S2
• Molecular Weight: 720.28 g/mol
• Exact Mass: 719.84
• IUPAC Name: 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
• SMILES: Cc1sc2cc(I)ccc2c1C1=C(c2c(C)sc3cc(I)ccc23)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H12F6I2S2/c1-9-17(13-5-3-11(30)7-15(13)32-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)33-16-8-12(31)4-6-14(16)18/h3-8H,1-2H3
• InChIKey: GVQVJSITSBTMHV-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.28
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene?

The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene (CID 71652754) is 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene.

What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene?

The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene is Cc1sc2cc(I)ccc2c1C1=C(c2c(C)sc3cc(I)ccc23)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene?

The InChIKey is GVQVJSITSBTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6I2S2/c1-9-17(13-5-3-11(30)7-15(13)32-9)19-20(22(26,27)23(28,29)21(19,24)25)18-10(2)33-16-8-12(31)4-6-14(16)18/h3-8H,1-2H3.

What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene?

3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene has a molecular weight of 720.28 g/mol, XLogP of 9.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene is sourced from PubChem (CID 71652754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).