(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile

C24H18N2 — CID 134977334

IUPAC(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
SMILESN#CCC/C(C#Cc1ccccc1)=C(\C#Cc1ccccc1)CCC#N
InChIInChI=1S/C24H18N2/c25-19-7-13-23(17-15-21-9-3-1-4-10-21)24(14-8-20-26)18-16-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-14H2/b24-23+
InChIKeyJHOONJDXRMBNCU-WCWDXBQESA-N
MW334.42 g/mol
LogP4.99
Rot. Bonds4

About (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile

(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile (PubChem CID 134977334) has the molecular formula C24H18N2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile.

Molecular Properties

Compound Name(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
PubChem CID134977334
Molecular FormulaC24H18N2
Molecular Weight334.42 g/mol
Exact Mass334.15
IUPAC Name(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
SMILESN#CCC/C(C#Cc1ccccc1)=C(\C#Cc1ccccc1)CCC#N
InChIInChI=1S/C24H18N2/c25-19-7-13-23(17-15-21-9-3-1-4-10-21)24(14-8-20-26)18-16-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-14H2/b24-23+
InChIKeyJHOONJDXRMBNCU-WCWDXBQESA-N
XLogP4.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenepropanenitrile
CID 12581
Diphenylacetonitrile
CID 6837
Diphenylacetylene
CID 10390
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
Benzenebutanenitrile
CID 74897
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
alpha-(Diphenylmethylene)benzeneacetonitrile
CID 22743
4-Cyanostilbene
CID 5375774
Diphenylmethylenemalononitrile
CID 25226
Benzeneacetonitrile, alpha-(phenylmethylene)-
CID 1268120
4'-Octyl-4-cyanobiphenyl
CID 104289
1,4-Diphenyl-1,3-butadiyne
CID 70174

Frequently Asked Questions

What is the IUPAC name of (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile?
The IUPAC name of (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile (CID 134977334) is (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile.
What is the SMILES notation for (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile?
The canonical SMILES for (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile is N#CCC/C(C#Cc1ccccc1)=C(\C#Cc1ccccc1)CCC#N.
What is the InChIKey of (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile?
The InChIKey is JHOONJDXRMBNCU-WCWDXBQESA-N. The full InChI is InChI=1S/C24H18N2/c25-19-7-13-23(17-15-21-9-3-1-4-10-21)24(14-8-20-26)18-16-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-14H2/b24-23+.
What are the key properties of (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile?
(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile has a molecular weight of 334.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile is sourced from PubChem (CID 134977334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).