2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile

C39H36N6 — CID 101132247

IUPAC2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCN(C)c1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c2C#N)cc1
InChIInChI=1S/C39H36N6/c1-43(2)31-16-7-28(8-17-31)13-22-34-37(25-40)35(23-14-29-9-18-32(19-10-29)44(3)4)39(27-42)36(38(34)26-41)24-15-30-11-20-33(21-12-30)45(5)6/h7-24H,1-6H3/b22-13+,23-14+,24-15+
InChIKeyVCHFUIFCLFNYKP-ALOUCKEBSA-N
MW588.76 g/mol
LogP8.01
Rot. Bonds9

About 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile

2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 101132247) has the molecular formula C39H36N6 and a molecular weight of 588.76 g/mol. Its IUPAC name is 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
PubChem CID101132247
Molecular FormulaC39H36N6
Molecular Weight588.76 g/mol
Exact Mass588.30
IUPAC Name2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCN(C)c1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c2C#N)cc1
InChIInChI=1S/C39H36N6/c1-43(2)31-16-7-28(8-17-31)13-22-34-37(25-40)35(23-14-29-9-18-32(19-10-29)44(3)4)39(27-42)36(38(34)26-41)24-15-30-11-20-33(21-12-30)45(5)6/h7-24H,1-6H3/b22-13+,23-14+,24-15+
InChIKeyVCHFUIFCLFNYKP-ALOUCKEBSA-N
XLogP8.01
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132259
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-methylbenzonitrile
CID 58915445
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-[2-[4-(dimethylamino)phenyl]ethenyl]propanedinitrile
CID 151230311
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile (CID 101132247) is 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile is CN(C)c1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c(C#N)c(/C=C/c3ccc(N(C)C)cc3)c2C#N)cc1.
What is the InChIKey of 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is VCHFUIFCLFNYKP-ALOUCKEBSA-N. The full InChI is InChI=1S/C39H36N6/c1-43(2)31-16-7-28(8-17-31)13-22-34-37(25-40)35(23-14-29-9-18-32(19-10-29)44(3)4)39(27-42)36(38(34)26-41)24-15-30-11-20-33(21-12-30)45(5)6/h7-24H,1-6H3/b22-13+,23-14+,24-15+.
What are the key properties of 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 588.76 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 101132247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).