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

C34H24F6OS2 — CID 21044690

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

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene (PubChem CID 21044690) has the molecular formula C34H24F6OS2 and a molecular weight of 626.69 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]-3-methyl-5-(4-phenylphenyl)thiophene.

Molecular Properties

• Compound Name: 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene
• PubChem CID: 21044690
• Molecular Formula: C34H24F6OS2
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.12
• IUPAC Name: 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene
• SMILES: COc1ccc(-c2cc(C)c(C3=C(c4sc(-c5ccc(-c6ccccc6)cc5)cc4C)C(F)(F)C(F)(F)C3(F)F)s2)cc1
• InChI: InChI=1S/C34H24F6OS2/c1-19-17-26(23-11-9-22(10-12-23)21-7-5-4-6-8-21)42-30(19)28-29(33(37,38)34(39,40)32(28,35)36)31-20(2)18-27(43-31)24-13-15-25(41-3)16-14-24/h4-18H,1-3H3
• InChIKey: XXRKEDGHEQHICQ-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-3-methyl-5-(4-phenylphenyl)thiophene?

The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene (CID 21044690) is 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene.

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]-3-methyl-5-(4-phenylphenyl)thiophene?

The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene is COc1ccc(-c2cc(C)c(C3=C(c4sc(-c5ccc(-c6ccccc6)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]-3-methyl-5-(4-phenylphenyl)thiophene?

The InChIKey is XXRKEDGHEQHICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6OS2/c1-19-17-26(23-11-9-22(10-12-23)21-7-5-4-6-8-21)42-30(19)28-29(33(37,38)34(39,40)32(28,35)36)31-20(2)18-27(43-31)24-13-15-25(41-3)16-14-24/h4-18H,1-3H3.

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]-3-methyl-5-(4-phenylphenyl)thiophene?

2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene has a molecular weight of 626.69 g/mol, XLogP of 11.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3-methyl-5-(4-phenylphenyl)thiophene is sourced from PubChem (CID 21044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).