2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene

C36H26Cl2F6S2 — CID 146357100

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

2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene (PubChem CID 146357100) has the molecular formula C36H26Cl2F6S2 and a molecular weight of 707.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene
• PubChem CID: 146357100
• Molecular Formula: C36H26Cl2F6S2
• Molecular Weight: 707.63 g/mol
• Exact Mass: 706.08
• IUPAC Name: 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene
• SMILES: Cc1sc(-c2ccc(Cl)cc2)cc1C1=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(C(C)(C)C)cc2)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C36H26Cl2F6S2/c1-19-26(17-28(45-19)20-7-13-24(37)14-8-20)30-31(35(41,42)36(43,44)34(30,39)40)27-18-29(21-9-15-25(38)16-10-21)46-32(27)22-5-11-23(12-6-22)33(2,3)4/h5-18H,1-4H3
• InChIKey: OIUJMZRAEBRKKF-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.63
LogP ≤ 5	13.55
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 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene?

The IUPAC name of 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene (CID 146357100) is 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene is Cc1sc(-c2ccc(Cl)cc2)cc1C1=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccc(C(C)(C)C)cc2)C(F)(F)C(F)(F)C1(F)F.

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

The InChIKey is OIUJMZRAEBRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl2F6S2/c1-19-26(17-28(45-19)20-7-13-24(37)14-8-20)30-31(35(41,42)36(43,44)34(30,39)40)27-18-29(21-9-15-25(38)16-10-21)46-32(27)22-5-11-23(12-6-22)33(2,3)4/h5-18H,1-4H3.

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

2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene has a molecular weight of 707.63 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene is sourced from PubChem (CID 146357100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).