2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C26H17N5O2 — CID 137390461

IUPAC2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCn1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)ccc1-c1ccc(/C=C/C=C(C#N)C#N)o1
InChIInChI=1S/C26H17N5O2/c1-2-31-23(25-13-9-21(32-25)7-3-5-19(15-27)16-28)11-12-24(31)26-14-10-22(33-26)8-4-6-20(17-29)18-30/h3-14H,2H2,1H3/b7-3+,8-4+
InChIKeyBDRJBDCEEOKOCF-FCXRPNKRSA-N
MW431.46 g/mol
LogP6.00
Rot. Bonds7

About 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 137390461) has the molecular formula C26H17N5O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID137390461
Molecular FormulaC26H17N5O2
Molecular Weight431.46 g/mol
Exact Mass431.14
IUPAC Name2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCn1c(-c2ccc(/C=C/C=C(C#N)C#N)o2)ccc1-c1ccc(/C=C/C=C(C#N)C#N)o1
InChIInChI=1S/C26H17N5O2/c1-2-31-23(25-13-9-21(32-25)7-3-5-19(15-27)16-28)11-12-24(31)26-14-10-22(33-26)8-4-6-20(17-29)18-30/h3-14H,2H2,1H3/b7-3+,8-4+
InChIKeyBDRJBDCEEOKOCF-FCXRPNKRSA-N
XLogP6.00
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 56.00
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-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 137390461) is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is CCn1c(-c2ccc(/C=C/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-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is BDRJBDCEEOKOCF-FCXRPNKRSA-N. The full InChI is InChI=1S/C26H17N5O2/c1-2-31-23(25-13-9-21(32-25)7-3-5-19(15-27)16-28)11-12-24(31)26-14-10-22(33-26)8-4-6-20(17-29)18-30/h3-14H,2H2,1H3/b7-3+,8-4+.
What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 431.46 g/mol, XLogP of 6.00, 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-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 137390461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).