4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

C41H24F6N2O2S2 — CID 89484002

IUPAC4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(C#N)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C41H24F6N2O2S2/c1-50-29-15-11-25(12-16-29)33-19-31(37(52-33)27-7-3-23(21-48)4-8-27)35-36(40(44,45)41(46,47)39(35,42)43)32-20-34(26-13-17-30(51-2)18-14-26)53-38(32)28-9-5-24(22-49)6-10-28/h3-20H,1-2H3
InChIKeyGWDFMWNUYDUHNW-UHFFFAOYSA-N
MW754.78 g/mol
LogP12.07
Rot. Bonds8

About 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (PubChem CID 89484002) has the molecular formula C41H24F6N2O2S2 and a molecular weight of 754.78 g/mol. Its IUPAC name is 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
PubChem CID89484002
Molecular FormulaC41H24F6N2O2S2
Molecular Weight754.78 g/mol
Exact Mass754.12
IUPAC Name4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(C#N)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C41H24F6N2O2S2/c1-50-29-15-11-25(12-16-29)33-19-31(37(52-33)27-7-3-23(21-48)4-8-27)35-36(40(44,45)41(46,47)39(35,42)43)32-20-34(26-13-17-30(51-2)18-14-26)53-38(32)28-9-5-24(22-49)6-10-28/h3-20H,1-2H3
InChIKeyGWDFMWNUYDUHNW-UHFFFAOYSA-N
XLogP12.07
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (CID 89484002) is 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is COc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OC)cc5)sc4-c4ccc(C#N)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The InChIKey is GWDFMWNUYDUHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F6N2O2S2/c1-50-29-15-11-25(12-16-29)33-19-31(37(52-33)27-7-3-23(21-48)4-8-27)35-36(40(44,45)41(46,47)39(35,42)43)32-20-34(26-13-17-30(51-2)18-14-26)53-38(32)28-9-5-24(22-49)6-10-28/h3-20H,1-2H3.
What are the key properties of 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile has a molecular weight of 754.78 g/mol, XLogP of 12.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 89484002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).