5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene

C37H23ClF6S2 — CID 88998340

IUPAC5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene
SMILESFC1(F)C(C2=C(c3ccccc3)SC(c3ccccc3)C2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H23ClF6S2/c38-26-18-16-23(17-19-26)30-21-28(34(46-30)25-14-8-3-9-15-25)32-31(35(39,40)37(43,44)36(32,41)42)27-20-29(22-10-4-1-5-11-22)45-33(27)24-12-6-2-7-13-24/h1-19,21,29H,20H2
InChIKeyUWFBJXAPROKGKN-UHFFFAOYSA-N
MW681.17 g/mol
LogP12.70
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene

5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene (PubChem CID 88998340) has the molecular formula C37H23ClF6S2 and a molecular weight of 681.17 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene
PubChem CID88998340
Molecular FormulaC37H23ClF6S2
Molecular Weight681.17 g/mol
Exact Mass680.08
IUPAC Name5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene
SMILESFC1(F)C(C2=C(c3ccccc3)SC(c3ccccc3)C2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H23ClF6S2/c38-26-18-16-23(17-19-26)30-21-28(34(46-30)25-14-8-3-9-15-25)32-31(35(39,40)37(43,44)36(32,41)42)27-20-29(22-10-4-1-5-11-22)45-33(27)24-12-6-2-7-13-24/h1-19,21,29H,20H2
InChIKeyUWFBJXAPROKGKN-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.17
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene?
The IUPAC name of 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene (CID 88998340) is 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene?
The canonical SMILES for 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene is FC1(F)C(C2=C(c3ccccc3)SC(c3ccccc3)C2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene?
The InChIKey is UWFBJXAPROKGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23ClF6S2/c38-26-18-16-23(17-19-26)30-21-28(34(46-30)25-14-8-3-9-15-25)32-31(35(39,40)37(43,44)36(32,41)42)27-20-29(22-10-4-1-5-11-22)45-33(27)24-12-6-2-7-13-24/h1-19,21,29H,20H2.
What are the key properties of 5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene?
5-(4-chlorophenyl)-3-[2-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene has a molecular weight of 681.17 g/mol, XLogP of 12.70, 6 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-(2,5-diphenyl-2,3-dihydrothiophen-4-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-phenylthiophene is sourced from PubChem (CID 88998340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).