5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H23N3O2SSe — CID 140963339

About 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140963339) has the molecular formula C26H23N3O2SSe and a molecular weight of 520.52 g/mol. Its IUPAC name is 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 140963339
• Molecular Formula: C26H23N3O2SSe
• Molecular Weight: 520.52 g/mol
• Exact Mass: 521.07
• IUPAC Name: 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)C(=Cc2ccc(N3c4ccccc4C(C)(C)c4ccccc43)[se]2)C(=O)N(C)C1=S
• InChI: InChI=1S/C26H23N3O2SSe/c1-26(2)18-9-5-7-11-20(18)29(21-12-8-6-10-19(21)26)22-14-13-16(33-22)15-17-23(30)27(3)25(32)28(4)24(17)31/h5-15H,1-4H3
• InChIKey: CNPMMSBAWQDJEE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140963339) is 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(N3c4ccccc4C(C)(C)c4ccccc43)[se]2)C(=O)N(C)C1=S.

What is the InChIKey of 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is CNPMMSBAWQDJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2SSe/c1-26(2)18-9-5-7-11-20(18)29(21-12-8-6-10-19(21)26)22-14-13-16(33-22)15-17-23(30)27(3)25(32)28(4)24(17)31/h5-15H,1-4H3.

What are the key properties of 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 520.52 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140963339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).