3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene

C37H21ClF6S2 — CID 59615565

IUPAC3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2-c2ccccc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H21ClF6S2/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/h1-21H
InChIKeyAVKXUBDBASMKFY-UHFFFAOYSA-N
MW679.15 g/mol
LogP12.96
Rot. Bonds6

About 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene

3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene (PubChem CID 59615565) has the molecular formula C37H21ClF6S2 and a molecular weight of 679.15 g/mol. Its IUPAC name is 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene.

Molecular Properties

Compound Name3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene
PubChem CID59615565
Molecular FormulaC37H21ClF6S2
Molecular Weight679.15 g/mol
Exact Mass678.07
IUPAC Name3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene
SMILESFC1(F)C(c2cc(-c3ccccc3)sc2-c2ccccc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F
InChIInChI=1S/C37H21ClF6S2/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/h1-21H
InChIKeyAVKXUBDBASMKFY-UHFFFAOYSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.15
LogP ≤ 512.96
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 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene?
The IUPAC name of 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene (CID 59615565) is 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene.
What is the SMILES notation for 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene?
The canonical SMILES for 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene is FC1(F)C(c2cc(-c3ccccc3)sc2-c2ccccc2)=C(c2cc(-c3ccc(Cl)cc3)sc2-c2ccccc2)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene?
The InChIKey is AVKXUBDBASMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21ClF6S2/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/h1-21H.
What are the key properties of 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene?
3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene has a molecular weight of 679.15 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-chlorophenyl)-2-phenylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-diphenylthiophene is sourced from PubChem (CID 59615565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).