4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile

C29H16F6N2S2 — CID 10918830

About 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile

4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile (PubChem CID 10918830) has the molecular formula C29H16F6N2S2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile
• PubChem CID: 10918830
• Molecular Formula: C29H16F6N2S2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.07
• IUPAC Name: 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile
• SMILES: Cc1sc(-c2ccc(C#N)cc2)cc1C1=C(c2cc(-c3ccc(C#N)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C29H16F6N2S2/c1-15-21(11-23(38-15)19-7-3-17(13-36)4-8-19)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-9-5-18(14-37)6-10-20/h3-12H,1-2H3
• InChIKey: MEFRDHTVXZSSIM-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 47.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	9.33
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 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile?

The IUPAC name of 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile (CID 10918830) is 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile is Cc1sc(-c2ccc(C#N)cc2)cc1C1=C(c2cc(-c3ccc(C#N)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.

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

The InChIKey is MEFRDHTVXZSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2S2/c1-15-21(11-23(38-15)19-7-3-17(13-36)4-8-19)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-9-5-18(14-37)6-10-20/h3-12H,1-2H3.

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

4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile has a molecular weight of 570.58 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[5-(4-cyanophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 10918830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).