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

C28H15N5O2 — CID 137390612

IUPAC2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)o3)n2-c2ccccc2)o1
InChIInChI=1S/C28H15N5O2/c29-16-20(17-30)5-4-8-23-9-13-27(34-23)25-11-12-26(33(25)22-6-2-1-3-7-22)28-14-10-24(35-28)15-21(18-31)19-32/h1-15H/b8-4+
InChIKeyWITFUSNIURIYIM-XBXARRHUSA-N
MW453.46 g/mol
LogP6.41
Rot. Bonds6

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

2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 137390612) has the molecular formula C28H15N5O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-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-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID137390612
Molecular FormulaC28H15N5O2
Molecular Weight453.46 g/mol
Exact Mass453.12
IUPAC Name2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)o3)n2-c2ccccc2)o1
InChIInChI=1S/C28H15N5O2/c29-16-20(17-30)5-4-8-23-9-13-27(34-23)25-11-12-26(33(25)22-6-2-1-3-7-22)28-14-10-24(35-28)15-21(18-31)19-32/h1-15H/b8-4+
InChIKeyWITFUSNIURIYIM-XBXARRHUSA-N
XLogP6.41
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.41
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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Related Compounds

2-[[5-(1-phenylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307554
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307548
2-[[5-(4-phenylpiperazin-1-yl)furan-2-yl]methylidene]propanedinitrile
CID 71372843
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 130182106
2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 164563387
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
CID 167153889
2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile
CID 137390436
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 166701230
2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
CID 57349829
2-[[5-[(E)-2-phenyl-2-(4-phenylphenyl)ethenyl]furan-2-yl]methylidene]propanedinitrile
CID 22899761
2-[[5-(1-phenylprop-1-en-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 59920416

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-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-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 137390612) is 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-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-phenylpyrrol-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-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)o3)n2-c2ccccc2)o1.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is WITFUSNIURIYIM-XBXARRHUSA-N. The full InChI is InChI=1S/C28H15N5O2/c29-16-20(17-30)5-4-8-23-9-13-27(34-23)25-11-12-26(33(25)22-6-2-1-3-7-22)28-14-10-24(35-28)15-21(18-31)19-32/h1-15H/b8-4+.
What are the key properties of 2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 453.46 g/mol, XLogP of 6.41, 6 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-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 137390612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).