4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile

C33H21N3 — CID 100941725

IUPAC4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)c2/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H21N3/c34-22-28-10-4-25(5-11-28)16-19-31-2-1-3-32(20-17-26-6-12-29(23-35)13-7-26)33(31)21-18-27-8-14-30(24-36)15-9-27/h1-21H/b19-16+,20-17+,21-18+
InChIKeyVSSDETWVHRAKAS-VNQRMFGESA-N
MW459.55 g/mol
LogP7.81
Rot. Bonds6

About 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile

4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile (PubChem CID 100941725) has the molecular formula C33H21N3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
PubChem CID100941725
Molecular FormulaC33H21N3
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)c2/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C33H21N3/c34-22-28-10-4-25(5-11-28)16-19-31-2-1-3-32(20-17-26-6-12-29(23-35)13-7-26)33(31)21-18-27-8-14-30(24-36)15-9-27/h1-21H/b19-16+,20-17+,21-18+
InChIKeyVSSDETWVHRAKAS-VNQRMFGESA-N
XLogP7.81
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 57.81
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

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-2-(2-iodophenyl)ethenyl]benzonitrile
CID 66772066
4-[2-[4-[2-(2-methylphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 142825891
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
4-[(E)-2-anthracen-9-ylethenyl]benzonitrile
CID 5378650
3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 5372722
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile
CID 122192266
4-prop-1-enylbenzonitrile
CID 68719840
4-[(E)-2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-2,5-bis(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 102485481
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile (CID 100941725) is 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cccc(/C=C/c3ccc(C#N)cc3)c2/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
The InChIKey is VSSDETWVHRAKAS-VNQRMFGESA-N. The full InChI is InChI=1S/C33H21N3/c34-22-28-10-4-25(5-11-28)16-19-31-2-1-3-32(20-17-26-6-12-29(23-35)13-7-26)33(31)21-18-27-8-14-30(24-36)15-9-27/h1-21H/b19-16+,20-17+,21-18+.
What are the key properties of 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile?
4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile has a molecular weight of 459.55 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 100941725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).