(5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C36H28BrN3O2S — CID 126252991

About (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126252991) has the molecular formula C36H28BrN3O2S and a molecular weight of 646.61 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126252991
• Molecular Formula: C36H28BrN3O2S
• Molecular Weight: 646.61 g/mol
• Exact Mass: 645.11
• IUPAC Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC(C)c1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C36H28BrN3O2S/c1-23(2)24-13-17-30(18-14-24)40-35(42)31(34(41)38-36(40)43)21-27-22-32(25-9-5-3-6-10-25)39(29-19-15-28(37)16-20-29)33(27)26-11-7-4-8-12-26/h3-23H,1-2H3,(H,38,41,43)/b31-21-
• InChIKey: DVCITAGDMGZQCH-YQYKVWLJSA-N
• XLogP: 8.53
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.61
LogP ≤ 5	8.53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126252991) is (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)c1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)NC2=S)cc1.

What is the InChIKey of (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DVCITAGDMGZQCH-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H28BrN3O2S/c1-23(2)24-13-17-30(18-14-24)40-35(42)31(34(41)38-36(40)43)21-27-22-32(25-9-5-3-6-10-25)39(29-19-15-28(37)16-20-29)33(27)26-11-7-4-8-12-26/h3-23H,1-2H3,(H,38,41,43)/b31-21-.

What are the key properties of (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 646.61 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126252991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).