2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile

C29H20F6N2O3S — CID 89048265

About 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile

2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile (PubChem CID 89048265) has the molecular formula C29H20F6N2O3S and a molecular weight of 590.55 g/mol. Its IUPAC name is 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
• PubChem CID: 89048265
• Molecular Formula: C29H20F6N2O3S
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.11
• IUPAC Name: 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
• SMILES: COc1cc(C(=C(C#N)C#N)C2=C(c3cc(-c4ccccc4)sc3C)C(F)(F)C(F)(F)C2(F)F)cc(OC)c1OC
• InChI: InChI=1S/C29H20F6N2O3S/c1-15-19(12-22(41-15)16-8-6-5-7-9-16)24-25(28(32,33)29(34,35)27(24,30)31)23(18(13-36)14-37)17-10-20(38-2)26(40-4)21(11-17)39-3/h5-12H,1-4H3
• InChIKey: UJBVFVYOMJOJMN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 75.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?

The IUPAC name of 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile (CID 89048265) is 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile.

What is the SMILES notation for 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?

The canonical SMILES for 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile is COc1cc(C(=C(C#N)C#N)C2=C(c3cc(-c4ccccc4)sc3C)C(F)(F)C(F)(F)C2(F)F)cc(OC)c1OC.

What is the InChIKey of 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?

The InChIKey is UJBVFVYOMJOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O3S/c1-15-19(12-22(41-15)16-8-6-5-7-9-16)24-25(28(32,33)29(34,35)27(24,30)31)23(18(13-36)14-37)17-10-20(38-2)26(40-4)21(11-17)39-3/h5-12H,1-4H3.

What are the key properties of 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile?

2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile has a molecular weight of 590.55 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 89048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).