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

C29H24N4OS2 — CID 11295148

IUPAC2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C29H24N4OS2/c1-2-3-4-5-16-34-23-10-8-22(9-11-23)33-25(28-7-6-17-35-28)12-13-26(33)29-15-14-27(36-29)24(20-32)21(18-30)19-31/h6-15,17H,2-5,16H2,1H3
InChIKeyKNCJNYVRWLRYIG-UHFFFAOYSA-N
MW508.67 g/mol
LogP8.22
Rot. Bonds10

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

2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 11295148) has the molecular formula C29H24N4OS2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID11295148
Molecular FormulaC29H24N4OS2
Molecular Weight508.67 g/mol
Exact Mass508.14
IUPAC Name2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C29H24N4OS2/c1-2-3-4-5-16-34-23-10-8-22(9-11-23)33-25(28-7-6-17-35-28)12-13-26(33)29-15-14-27(36-29)24(20-32)21(18-30)19-31/h6-15,17H,2-5,16H2,1H3
InChIKeyKNCJNYVRWLRYIG-UHFFFAOYSA-N
XLogP8.22
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 11295148) is 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is KNCJNYVRWLRYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4OS2/c1-2-3-4-5-16-34-23-10-8-22(9-11-23)33-25(28-7-6-17-35-28)12-13-26(33)29-15-14-27(36-29)24(20-32)21(18-30)19-31/h6-15,17H,2-5,16H2,1H3.
What are the key properties of 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 508.67 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 11295148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).