4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

C30H26N2 — CID 70163477

IUPAC4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILESCCc1cccc(C)c1N(c1ccccc1)c1ccc(C=Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H26N2/c1-3-27-9-7-8-23(2)30(27)32(28-10-5-4-6-11-28)29-20-18-25(19-21-29)13-12-24-14-16-26(22-31)17-15-24/h4-21H,3H2,1-2H3
InChIKeyIWTHUJQAGMCLRQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP8.07
Rot. Bonds6

About 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 70163477) has the molecular formula C30H26N2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
PubChem CID70163477
Molecular FormulaC30H26N2
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILESCCc1cccc(C)c1N(c1ccccc1)c1ccc(C=Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H26N2/c1-3-27-9-7-8-23(2)30(27)32(28-10-5-4-6-11-28)29-20-18-25(19-21-29)13-12-24-14-16-26(22-31)17-15-24/h4-21H,3H2,1-2H3
InChIKeyIWTHUJQAGMCLRQ-UHFFFAOYSA-N
XLogP8.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (CID 70163477) is 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is CCc1cccc(C)c1N(c1ccccc1)c1ccc(C=Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The InChIKey is IWTHUJQAGMCLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2/c1-3-27-9-7-8-23(2)30(27)32(28-10-5-4-6-11-28)29-20-18-25(19-21-29)13-12-24-14-16-26(22-31)17-15-24/h4-21H,3H2,1-2H3.
What are the key properties of 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 414.55 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(N-(2-ethyl-6-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 70163477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).