3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide

C32H31N3OS — CID 75145150

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide
SMILESCC(C)=CCCC(C)=CCNC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C32H31N3OS/c1-22(2)9-6-10-23(3)17-18-34-32(36)29-20-33-21-35(29)25-12-7-11-24(19-25)26-14-8-15-28-27-13-4-5-16-30(27)37-31(26)28/h4-5,7-9,11-17,19-21H,6,10,18H2,1-3H3,(H,34,36)
InChIKeyFIRHMBLFKALFDB-UHFFFAOYSA-N
MW505.69 g/mol
LogP8.33
Rot. Bonds8

About 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide

3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide (PubChem CID 75145150) has the molecular formula C32H31N3OS and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide
PubChem CID75145150
Molecular FormulaC32H31N3OS
Molecular Weight505.69 g/mol
Exact Mass505.22
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide
SMILESCC(C)=CCCC(C)=CCNC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C32H31N3OS/c1-22(2)9-6-10-23(3)17-18-34-32(36)29-20-33-21-35(29)25-12-7-11-24(19-25)26-14-8-15-28-27-13-4-5-16-30(27)37-31(26)28/h4-5,7-9,11-17,19-21H,6,10,18H2,1-3H3,(H,34,36)
InChIKeyFIRHMBLFKALFDB-UHFFFAOYSA-N
XLogP8.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide?
The IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide (CID 75145150) is 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide is CC(C)=CCCC(C)=CCNC(=O)c1cncn1-c1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide?
The InChIKey is FIRHMBLFKALFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3OS/c1-22(2)9-6-10-23(3)17-18-34-32(36)29-20-33-21-35(29)25-12-7-11-24(19-25)26-14-8-15-28-27-13-4-5-16-30(27)37-31(26)28/h4-5,7-9,11-17,19-21H,6,10,18H2,1-3H3,(H,34,36).
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide?
3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-N-(3,7-dimethylocta-2,6-dienyl)imidazole-4-carboxamide is sourced from PubChem (CID 75145150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).