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

C54H36F12S4 — CID 139068751

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

2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene (PubChem CID 139068751) has the molecular formula C54H36F12S4 and a molecular weight of 1041.13 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene.

Molecular Properties

• Compound Name: 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
• PubChem CID: 139068751
• Molecular Formula: C54H36F12S4
• Molecular Weight: 1041.13 g/mol
• Exact Mass: 1040.15
• IUPAC Name: 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
• SMILES: Cc1cc(-c2ccccc2)sc1C1=C(c2sc(-c3ccccc3)cc2C)C(F)(F)C(F)(F)C1(F)F.Cc1cc(-c2ccccc2)sc1C1=C(c2sc(-c3ccccc3)cc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/2C27H18F6S2/c2*1-15-13-19(17-9-5-3-6-10-17)34-23(15)21-22(26(30,31)27(32,33)25(21,28)29)24-16(2)14-20(35-24)18-11-7-4-8-12-18/h2*3-14H,1-2H3
• InChIKey: PCVHURBRFGZXJQ-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.13
LogP ≤ 5	19.18
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-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene?

The IUPAC name of 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene (CID 139068751) is 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene.

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

The canonical SMILES for 2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene is Cc1cc(-c2ccccc2)sc1C1=C(c2sc(-c3ccccc3)cc2C)C(F)(F)C(F)(F)C1(F)F.Cc1cc(-c2ccccc2)sc1C1=C(c2sc(-c3ccccc3)cc2C)C(F)(F)C(F)(F)C1(F)F.

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

The InChIKey is PCVHURBRFGZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18F6S2/c2*1-15-13-19(17-9-5-3-6-10-17)34-23(15)21-22(26(30,31)27(32,33)25(21,28)29)24-16(2)14-20(35-24)18-11-7-4-8-12-18/h2*3-14H,1-2H3.

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

2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene has a molecular weight of 1041.13 g/mol, XLogP of 19.18, 8 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-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene is sourced from PubChem (CID 139068751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).