2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C25H17N5O2 — CID 130183405

IUPAC2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(C=C(C#N)C#N)o2)ccc1-c1ccc(/C=C/C=C(C#N)C#N)o1
InChIInChI=1S/C25H17N5O2/c1-2-12-30-22(24-10-6-20(31-24)5-3-4-18(14-26)15-27)8-9-23(30)25-11-7-21(32-25)13-19(16-28)17-29/h3-11,13H,2,12H2,1H3/b5-3+
InChIKeyZYVIMNDEXBJGAG-HWKANZROSA-N
MW419.44 g/mol
LogP5.84
Rot. Bonds7

About 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 130183405) has the molecular formula C25H17N5O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID130183405
Molecular FormulaC25H17N5O2
Molecular Weight419.44 g/mol
Exact Mass419.14
IUPAC Name2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(C=C(C#N)C#N)o2)ccc1-c1ccc(/C=C/C=C(C#N)C#N)o1
InChIInChI=1S/C25H17N5O2/c1-2-12-30-22(24-10-6-20(31-24)5-3-4-18(14-26)15-27)8-9-23(30)25-11-7-21(32-25)13-19(16-28)17-29/h3-11,13H,2,12H2,1H3/b5-3+
InChIKeyZYVIMNDEXBJGAG-HWKANZROSA-N
XLogP5.84
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 130183405) is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is CCCn1c(-c2ccc(C=C(C#N)C#N)o2)ccc1-c1ccc(/C=C/C=C(C#N)C#N)o1.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is ZYVIMNDEXBJGAG-HWKANZROSA-N. The full InChI is InChI=1S/C25H17N5O2/c1-2-12-30-22(24-10-6-20(31-24)5-3-4-18(14-26)15-27)8-9-23(30)25-11-7-21(32-25)13-19(16-28)17-29/h3-11,13H,2,12H2,1H3/b5-3+.
What are the key properties of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 419.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-propylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 130183405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).