2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile

C33H14F6N4S2 — CID 177431581

About 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile

2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile (PubChem CID 177431581) has the molecular formula C33H14F6N4S2 and a molecular weight of 644.63 g/mol. Its IUPAC name is 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 177431581
• Molecular Formula: C33H14F6N4S2
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.06
• IUPAC Name: 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C=C(C#N)C#N)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C33H14F6N4S2/c34-31(35)29(23-13-25(21-7-3-1-4-8-21)44-27(23)11-19(15-40)16-41)30(32(36,37)33(31,38)39)24-14-26(22-9-5-2-6-10-22)45-28(24)12-20(17-42)18-43/h1-14H
• InChIKey: ZOSQBQVGJNDDNT-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 95.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile (CID 177431581) is 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccccc3)sc2C=C(C#N)C#N)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is ZOSQBQVGJNDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F6N4S2/c34-31(35)29(23-13-25(21-7-3-1-4-8-21)44-27(23)11-19(15-40)16-41)30(32(36,37)33(31,38)39)24-14-26(22-9-5-2-6-10-22)45-28(24)12-20(17-42)18-43/h1-14H.

What are the key properties of 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile?

2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 644.63 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[2-(2,2-dicyanoethenyl)-5-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-phenylthiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 177431581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).