2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile

C28H18N2O — CID 22899761

IUPAC2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C28H18N2O/c29-19-21(20-30)17-26-15-16-27(31-26)18-28(24-9-5-2-6-10-24)25-13-11-23(12-14-25)22-7-3-1-4-8-22/h1-18H/b28-18+
InChIKeyASXYCSARULIBTH-MTDXEUNCSA-N
MW398.47 g/mol
LogP6.97
Rot. Bonds5

About 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile

2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile (PubChem CID 22899761) has the molecular formula C28H18N2O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile
PubChem CID22899761
Molecular FormulaC28H18N2O
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C28H18N2O/c29-19-21(20-30)17-26-15-16-27(31-26)18-28(24-9-5-2-6-10-24)25-13-11-23(12-14-25)22-7-3-1-4-8-22/h1-18H/b28-18+
InChIKeyASXYCSARULIBTH-MTDXEUNCSA-N
XLogP6.97
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile (CID 22899761) is 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(/C=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile?
The InChIKey is ASXYCSARULIBTH-MTDXEUNCSA-N. The full InChI is InChI=1S/C28H18N2O/c29-19-21(20-30)17-26-15-16-27(31-26)18-28(24-9-5-2-6-10-24)25-13-11-23(12-14-25)22-7-3-1-4-8-22/h1-18H/b28-18+.
What are the key properties of 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile?
2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile has a molecular weight of 398.47 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 22899761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).