(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile

C23H16F6N2S — CID 59420010

IUPAC(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/CCC)C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H16F6N2S/c1-4-8-15(17(12-30)31-3)19-20(22(26,27)23(28,29)21(19,24)25)16-11-18(32-13(16)2)14-9-6-5-7-10-14/h5-7,9-11H,4,8H2,1-2H3/b17-15-
InChIKeyTZVICNKCPGFXOQ-ICFOKQHNSA-N
MW466.45 g/mol
LogP7.89
Rot. Bonds5

About (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile

(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile (PubChem CID 59420010) has the molecular formula C23H16F6N2S and a molecular weight of 466.45 g/mol. Its IUPAC name is (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile
PubChem CID59420010
Molecular FormulaC23H16F6N2S
Molecular Weight466.45 g/mol
Exact Mass466.09
IUPAC Name(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/CCC)C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H16F6N2S/c1-4-8-15(17(12-30)31-3)19-20(22(26,27)23(28,29)21(19,24)25)16-11-18(32-13(16)2)14-9-6-5-7-10-14/h5-7,9-11H,4,8H2,1-2H3/b17-15-
InChIKeyTZVICNKCPGFXOQ-ICFOKQHNSA-N
XLogP7.89
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile?
The IUPAC name of (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile (CID 59420010) is (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile?
The canonical SMILES for (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile is [C-]#[N+]/C(C#N)=C(/CCC)C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile?
The InChIKey is TZVICNKCPGFXOQ-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H16F6N2S/c1-4-8-15(17(12-30)31-3)19-20(22(26,27)23(28,29)21(19,24)25)16-11-18(32-13(16)2)14-9-6-5-7-10-14/h5-7,9-11H,4,8H2,1-2H3/b17-15-.
What are the key properties of (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile?
(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile has a molecular weight of 466.45 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile is sourced from PubChem (CID 59420010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).