2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C26H18N4S2 — CID 22111928

IUPAC2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H18N4S2/c1-2-4-18-6-8-20(9-7-18)30-22(25-5-3-14-31-25)10-11-23(30)26-13-12-24(32-26)21(17-29)19(15-27)16-28/h3,5-14H,2,4H2,1H3
InChIKeyDCCRNWWANTYJKL-UHFFFAOYSA-N
MW450.59 g/mol
LogP7.21
Rot. Bonds6

About 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 22111928) has the molecular formula C26H18N4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID22111928
Molecular FormulaC26H18N4S2
Molecular Weight450.59 g/mol
Exact Mass450.10
IUPAC Name2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H18N4S2/c1-2-4-18-6-8-20(9-7-18)30-22(25-5-3-14-31-25)10-11-23(30)26-13-12-24(32-26)21(17-29)19(15-27)16-28/h3,5-14H,2,4H2,1H3
InChIKeyDCCRNWWANTYJKL-UHFFFAOYSA-N
XLogP7.21
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 22111928) is 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is CCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is DCCRNWWANTYJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4S2/c1-2-4-18-6-8-20(9-7-18)30-22(25-5-3-14-31-25)10-11-23(30)26-13-12-24(32-26)21(17-29)19(15-27)16-28/h3,5-14H,2,4H2,1H3.
What are the key properties of 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 450.59 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-propylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 22111928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).