(5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C23H16Br3N3O3 — CID 124601004

About (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124601004) has the molecular formula C23H16Br3N3O3 and a molecular weight of 622.11 g/mol. Its IUPAC name is (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601004
• Molecular Formula: C23H16Br3N3O3
• Molecular Weight: 622.11 g/mol
• Exact Mass: 618.87
• IUPAC Name: (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H16Br3N3O3/c1-12-18(20(26)13(2)28(12)16-7-3-14(24)4-8-16)11-19-21(30)27-23(32)29(22(19)31)17-9-5-15(25)6-10-17/h3-11H,1-2H3,(H,27,30,32)/b19-11+
• InChIKey: UQFKFGCPROWQJA-YBFXNURJSA-N
• XLogP: 6.05
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 124601004) is (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is Cc1c(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is UQFKFGCPROWQJA-YBFXNURJSA-N. The full InChI is InChI=1S/C23H16Br3N3O3/c1-12-18(20(26)13(2)28(12)16-7-3-14(24)4-8-16)11-19-21(30)27-23(32)29(22(19)31)17-9-5-15(25)6-10-17/h3-11H,1-2H3,(H,27,30,32)/b19-11+.

What are the key properties of (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 622.11 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).