4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

C41H24F6N2O2S2 — CID 140707810

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (PubChem CID 140707810) has the molecular formula C41H24F6N2O2S2 and a molecular weight of 754.78 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
• PubChem CID: 140707810
• Molecular Formula: C41H24F6N2O2S2
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.12
• IUPAC Name: 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C#N)cc5)sc4-c4ccc(OC)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(OC)cc3)s2)cc1
• InChI: InChI=1S/C41H24F6N2O2S2/c1-49-28-14-8-25(9-15-28)34-21-32(38(53-34)27-12-18-30(51-3)19-13-27)36-35(39(42,43)41(46,47)40(36,44)45)31-20-33(24-6-4-23(22-48)5-7-24)52-37(31)26-10-16-29(50-2)17-11-26/h4-21H,2-3H3
• InChIKey: RNJWVTIUIQWAOA-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?

The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (CID 140707810) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C#N)cc5)sc4-c4ccc(OC)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(OC)cc3)s2)cc1.

What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?

The InChIKey is RNJWVTIUIQWAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F6N2O2S2/c1-49-28-14-8-25(9-15-28)34-21-32(38(53-34)27-12-18-30(51-3)19-13-27)36-35(39(42,43)41(46,47)40(36,44)45)31-20-33(24-6-4-23(22-48)5-7-24)52-37(31)26-10-16-29(50-2)17-11-26/h4-21H,2-3H3.

What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?

4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile has a molecular weight of 754.78 g/mol, XLogP of 12.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 140707810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).