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

C27H20N4S2 — CID 22111933

IUPAC2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C27H20N4S2/c1-2-3-5-19-7-9-21(10-8-19)31-23(26-6-4-15-32-26)11-12-24(31)27-14-13-25(33-27)22(18-30)20(16-28)17-29/h4,6-15H,2-3,5H2,1H3
InChIKeyKAACHCMPZKQDJO-UHFFFAOYSA-N
MW464.62 g/mol
LogP7.60
Rot. Bonds7

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

2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 22111933) has the molecular formula C27H20N4S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID22111933
Molecular FormulaC27H20N4S2
Molecular Weight464.62 g/mol
Exact Mass464.11
IUPAC Name2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C27H20N4S2/c1-2-3-5-19-7-9-21(10-8-19)31-23(26-6-4-15-32-26)11-12-24(31)27-14-13-25(33-27)22(18-30)20(16-28)17-29/h4,6-15H,2-3,5H2,1H3
InChIKeyKAACHCMPZKQDJO-UHFFFAOYSA-N
XLogP7.60
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 57.60
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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Related Compounds

2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101180221
2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101148371
2-[5-[1-(4-methylphenyl)-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102332271
2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
CID 86088595
[1-(4-butylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94936106
1-(4-butylphenyl)-1-thiophen-2-ylethanol
CID 58735357
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CID 22381652
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5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 90313177
4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
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9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 22111933) is 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is CCCCc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is KAACHCMPZKQDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4S2/c1-2-3-5-19-7-9-21(10-8-19)31-23(26-6-4-15-32-26)11-12-24(31)27-14-13-25(33-27)22(18-30)20(16-28)17-29/h4,6-15H,2-3,5H2,1H3.
What are the key properties of 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 464.62 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 22111933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).