(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile

C26H21F3N4 — CID 89304601

IUPAC(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/C=C(\C#N)C(=C(C#N)C#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N4/c1-3-33(4-2)24-14-8-19(9-15-24)6-5-7-21(16-30)25(22(17-31)18-32)20-10-12-23(13-11-20)26(27,28)29/h5-15H,3-4H2,1-2H3/b6-5+,21-7+
InChIKeyOHWASLULBNWVMK-FZTLNYMGSA-N
MW446.48 g/mol
LogP6.52
Rot. Bonds7

About (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile

(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile (PubChem CID 89304601) has the molecular formula C26H21F3N4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile
PubChem CID89304601
Molecular FormulaC26H21F3N4
Molecular Weight446.48 g/mol
Exact Mass446.17
IUPAC Name(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/C=C(\C#N)C(=C(C#N)C#N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N4/c1-3-33(4-2)24-14-8-19(9-15-24)6-5-7-21(16-30)25(22(17-31)18-32)20-10-12-23(13-11-20)26(27,28)29/h5-15H,3-4H2,1-2H3/b6-5+,21-7+
InChIKeyOHWASLULBNWVMK-FZTLNYMGSA-N
XLogP6.52
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile (CID 89304601) is (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile is CCN(CC)c1ccc(/C=C/C=C(\C#N)C(=C(C#N)C#N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The InChIKey is OHWASLULBNWVMK-FZTLNYMGSA-N. The full InChI is InChI=1S/C26H21F3N4/c1-3-33(4-2)24-14-8-19(9-15-24)6-5-7-21(16-30)25(22(17-31)18-32)20-10-12-23(13-11-20)26(27,28)29/h5-15H,3-4H2,1-2H3/b6-5+,21-7+.
What are the key properties of (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile?
(3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile has a molecular weight of 446.48 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-[4-(diethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]hexa-1,3,5-triene-1,1,3-tricarbonitrile is sourced from PubChem (CID 89304601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).