4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine

C31H24F6N2S2 — CID 90714816

IUPAC4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine
SMILESCc1sc(C=Cc2ccncc2)c(C)c1C1=C(c2c(C)sc(C=Cc3ccncc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H24F6N2S2/c1-17-23(7-5-21-9-13-38-14-10-21)40-19(3)25(17)27-28(30(34,35)31(36,37)29(27,32)33)26-18(2)24(41-20(26)4)8-6-22-11-15-39-16-12-22/h5-16H,1-4H3
InChIKeyJJWLWSWKBFJZAP-UHFFFAOYSA-N
MW602.67 g/mol
LogP10.00
Rot. Bonds6

About 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine

4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine (PubChem CID 90714816) has the molecular formula C31H24F6N2S2 and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine.

Molecular Properties

Compound Name4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine
PubChem CID90714816
Molecular FormulaC31H24F6N2S2
Molecular Weight602.67 g/mol
Exact Mass602.13
IUPAC Name4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine
SMILESCc1sc(C=Cc2ccncc2)c(C)c1C1=C(c2c(C)sc(C=Cc3ccncc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H24F6N2S2/c1-17-23(7-5-21-9-13-38-14-10-21)40-19(3)25(17)27-28(30(34,35)31(36,37)29(27,32)33)26-18(2)24(41-20(26)4)8-6-22-11-15-39-16-12-22/h5-16H,1-4H3
InChIKeyJJWLWSWKBFJZAP-UHFFFAOYSA-N
XLogP10.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine?
The IUPAC name of 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine (CID 90714816) is 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine.
What is the SMILES notation for 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine?
The canonical SMILES for 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine is Cc1sc(C=Cc2ccncc2)c(C)c1C1=C(c2c(C)sc(C=Cc3ccncc3)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine?
The InChIKey is JJWLWSWKBFJZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2S2/c1-17-23(7-5-21-9-13-38-14-10-21)40-19(3)25(17)27-28(30(34,35)31(36,37)29(27,32)33)26-18(2)24(41-20(26)4)8-6-22-11-15-39-16-12-22/h5-16H,1-4H3.
What are the key properties of 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine?
4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine has a molecular weight of 602.67 g/mol, XLogP of 10.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[2,4-dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine is sourced from PubChem (CID 90714816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).