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

C36H27N3 — CID 101132259

IUPAC2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCc1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(C)cc3)c(C#N)c(/C=C/c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C36H27N3/c1-25-4-10-28(11-5-25)16-19-31-34(22-37)32(20-17-29-12-6-26(2)7-13-29)36(24-39)33(35(31)23-38)21-18-30-14-8-27(3)9-15-30/h4-21H,1-3H3/b19-16+,20-17+,21-18+
InChIKeyYPNCBAJKQAOQPN-VNQRMFGESA-N
MW501.63 g/mol
LogP8.74
Rot. Bonds6

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

2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 101132259) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
PubChem CID101132259
Molecular FormulaC36H27N3
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC Name2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCc1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(C)cc3)c(C#N)c(/C=C/c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C36H27N3/c1-25-4-10-28(11-5-25)16-19-31-34(22-37)32(20-17-29-12-6-26(2)7-13-29)36(24-39)33(35(31)23-38)21-18-30-14-8-27(3)9-15-30/h4-21H,1-3H3/b19-16+,20-17+,21-18+
InChIKeyYPNCBAJKQAOQPN-VNQRMFGESA-N
XLogP8.74
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
3-[2-(4-methylphenyl)ethenyl]benzene-1,2-dicarbonitrile
CID 67854033
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
2-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 10497783
ethane;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 143133606
N-methyl-4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 72543320
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2,3,5,6-tetrafluoro-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59041372
1,3-dichloro-2-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 118370759
4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile
CID 2767492

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile (CID 101132259) is 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile is Cc1ccc(/C=C/c2c(C#N)c(/C=C/c3ccc(C)cc3)c(C#N)c(/C=C/c3ccc(C)cc3)c2C#N)cc1.
What is the InChIKey of 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is YPNCBAJKQAOQPN-VNQRMFGESA-N. The full InChI is InChI=1S/C36H27N3/c1-25-4-10-28(11-5-25)16-19-31-34(22-37)32(20-17-29-12-6-26(2)7-13-29)36(24-39)33(35(31)23-38)21-18-30-14-8-27(3)9-15-30/h4-21H,1-3H3/b19-16+,20-17+,21-18+.
What are the key properties of 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile?
2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 501.63 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 101132259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).