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

C29H19F6NOS2 — CID 91039507

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

3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile (PubChem CID 91039507) has the molecular formula C29H19F6NOS2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile
• PubChem CID: 91039507
• Molecular Formula: C29H19F6NOS2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.08
• IUPAC Name: 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile
• SMILES: COc1cccc(-c2cc(C3=C(c4cc(-c5cccc(C#N)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1
• InChI: InChI=1S/C29H19F6NOS2/c1-15-21(12-23(38-15)18-7-4-6-17(10-18)14-36)25-26(28(32,33)29(34,35)27(25,30)31)22-13-24(39-16(22)2)19-8-5-9-20(11-19)37-3/h4-13H,1-3H3
• InChIKey: NJOGGDBJQMMRGB-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 33.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile (CID 91039507) is 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile is COc1cccc(-c2cc(C3=C(c4cc(-c5cccc(C#N)c5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)c1.

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

The InChIKey is NJOGGDBJQMMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F6NOS2/c1-15-21(12-23(38-15)18-7-4-6-17(10-18)14-36)25-26(28(32,33)29(34,35)27(25,30)31)22-13-24(39-16(22)2)19-8-5-9-20(11-19)37-3/h4-13H,1-3H3.

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

3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile has a molecular weight of 575.60 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 91039507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).