4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile

C26H14N6 — CID 173449611

IUPAC4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile
SMILESN#CC=CC(C=CC#N)=C(C=CC#N)c1ccc(C=CC#N)c(C=CC#N)c1C=CC#N
InChIInChI=1S/C26H14N6/c27-15-1-7-21(8-2-16-28)23(10-4-18-30)26-14-13-22(9-3-17-29)24(11-5-19-31)25(26)12-6-20-32/h1-14H
InChIKeyZFBIWDOZFLQZJF-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.29
Rot. Bonds7

About 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile

4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile (PubChem CID 173449611) has the molecular formula C26H14N6 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile.

Molecular Properties

Compound Name4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile
PubChem CID173449611
Molecular FormulaC26H14N6
Molecular Weight410.44 g/mol
Exact Mass410.13
IUPAC Name4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile
SMILESN#CC=CC(C=CC#N)=C(C=CC#N)c1ccc(C=CC#N)c(C=CC#N)c1C=CC#N
InChIInChI=1S/C26H14N6/c27-15-1-7-21(8-2-16-28)23(10-4-18-30)26-14-13-22(9-3-17-29)24(11-5-19-31)25(26)12-6-20-32/h1-14H
InChIKeyZFBIWDOZFLQZJF-UHFFFAOYSA-N
XLogP5.29
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile?
The IUPAC name of 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile (CID 173449611) is 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile.
What is the SMILES notation for 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile?
The canonical SMILES for 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile is N#CC=CC(C=CC#N)=C(C=CC#N)c1ccc(C=CC#N)c(C=CC#N)c1C=CC#N.
What is the InChIKey of 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile?
The InChIKey is ZFBIWDOZFLQZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N6/c27-15-1-7-21(8-2-16-28)23(10-4-18-30)26-14-13-22(9-3-17-29)24(11-5-19-31)25(26)12-6-20-32/h1-14H.
What are the key properties of 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile?
4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile has a molecular weight of 410.44 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethenyl)-5-[2,3,4-tris(2-cyanoethenyl)phenyl]octa-2,4,6-trienedinitrile is sourced from PubChem (CID 173449611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).