3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene

C29H22F6O2S2 — CID 101223689

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene (PubChem CID 101223689) has the molecular formula C29H22F6O2S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene.

Molecular Properties

• Compound Name: 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
• PubChem CID: 101223689
• Molecular Formula: C29H22F6O2S2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.10
• IUPAC Name: 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
• SMILES: COc1sc(-c2ccccc2)c(C)c1C1=C(c2c(OC)sc(-c3ccccc3)c2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C29H22F6O2S2/c1-15-19(25(36-3)38-23(15)17-11-7-5-8-12-17)21-22(28(32,33)29(34,35)27(21,30)31)20-16(2)24(39-26(20)37-4)18-13-9-6-10-14-18/h5-14H,1-4H3
• InChIKey: KNEIYTANEKRHFV-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 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?

The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene (CID 101223689) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene.

What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?

The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene is COc1sc(-c2ccccc2)c(C)c1C1=C(c2c(OC)sc(-c3ccccc3)c2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?

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

What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene?

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene 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 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene is sourced from PubChem (CID 101223689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).