5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C31H27N3O3 — CID 90666825

IUPAC5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c1-31(2,3)23-14-16-24(17-15-23)34-26(20-10-6-4-7-11-20)19-22(27(34)21-12-8-5-9-13-21)18-25-28(35)32-30(37)33-29(25)36/h4-19H,1-3H3,(H2,32,33,35,36,37)
InChIKeyZWDJAIUJQCQEJH-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.86
Rot. Bonds4

About 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 90666825) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID90666825
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c1-31(2,3)23-14-16-24(17-15-23)34-26(20-10-6-4-7-11-20)19-22(27(34)21-12-8-5-9-13-21)18-25-28(35)32-30(37)33-29(25)36/h4-19H,1-3H3,(H2,32,33,35,36,37)
InChIKeyZWDJAIUJQCQEJH-UHFFFAOYSA-N
XLogP5.86
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 90666825) is 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)(C)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZWDJAIUJQCQEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-31(2,3)23-14-16-24(17-15-23)34-26(20-10-6-4-7-11-20)19-22(27(34)21-12-8-5-9-13-21)18-25-28(35)32-30(37)33-29(25)36/h4-19H,1-3H3,(H2,32,33,35,36,37).
What are the key properties of 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 489.58 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90666825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).