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

C29H22F6O2S2 — CID 21044691

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

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene (PubChem CID 21044691) has the molecular formula C29H22F6O2S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene.

Molecular Properties

• Compound Name: 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene
• PubChem CID: 21044691
• Molecular Formula: C29H22F6O2S2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.10
• IUPAC Name: 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene
• SMILES: COc1ccc(-c2cc(C)c(C3=C(c4sc(-c5ccc(OC)cc5)cc4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1
• InChI: InChI=1S/C29H22F6O2S2/c1-15-13-21(17-5-9-19(36-3)10-6-17)38-25(15)23-24(28(32,33)29(34,35)27(23,30)31)26-16(2)14-22(39-26)18-7-11-20(37-4)12-8-18/h5-14H,1-4H3
• InChIKey: BILPGESWFVIYDB-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	9.61
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 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene?

The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene (CID 21044691) is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene.

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

The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene is COc1ccc(-c2cc(C)c(C3=C(c4sc(-c5ccc(OC)cc5)cc4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1.

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

The InChIKey is BILPGESWFVIYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2S2/c1-15-13-21(17-5-9-19(36-3)10-6-17)38-25(15)23-24(28(32,33)29(34,35)27(23,30)31)26-16(2)14-22(39-26)18-7-11-20(37-4)12-8-18/h5-14H,1-4H3.

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

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene has a molecular weight of 580.62 g/mol, XLogP of 9.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene is sourced from PubChem (CID 21044691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).