5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene

C27H16Cl2F6S2 — CID 21044739

About 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene

5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene (PubChem CID 21044739) has the molecular formula C27H16Cl2F6S2 and a molecular weight of 589.45 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
• PubChem CID: 21044739
• Molecular Formula: C27H16Cl2F6S2
• Molecular Weight: 589.45 g/mol
• Exact Mass: 588.00
• IUPAC Name: 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
• SMILES: Cc1sc(-c2ccc(Cl)cc2)cc1C1=C(c2cc(-c3ccc(Cl)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C27H16Cl2F6S2/c1-13-19(11-21(36-13)15-3-7-17(28)8-4-15)23-24(26(32,33)27(34,35)25(23,30)31)20-12-22(37-14(20)2)16-5-9-18(29)10-6-16/h3-12H,1-2H3
• InChIKey: VEJBKJIKENDCAP-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.45
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene?

The IUPAC name of 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene (CID 21044739) is 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene.

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

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

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

The InChIKey is VEJBKJIKENDCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2F6S2/c1-13-19(11-21(36-13)15-3-7-17(28)8-4-15)23-24(26(32,33)27(34,35)25(23,30)31)20-12-22(37-14(20)2)16-5-9-18(29)10-6-16/h3-12H,1-2H3.

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

5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene has a molecular weight of 589.45 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene is sourced from PubChem (CID 21044739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).