5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione

C28H31N3O3SSi — CID 102358778

About 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione

5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione (PubChem CID 102358778) has the molecular formula C28H31N3O3SSi and a molecular weight of 517.73 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
• PubChem CID: 102358778
• Molecular Formula: C28H31N3O3SSi
• Molecular Weight: 517.73 g/mol
• Exact Mass: 517.19
• IUPAC Name: 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
• SMILES: CCCCN1C(=O)c2ccc(O[Si](C)(C)C(C)(C)C)c3cc(-c4cccc5nsnc45)cc(c23)C1=O
• InChI: InChI=1S/C28H31N3O3SSi/c1-7-8-14-31-26(32)19-12-13-23(34-36(5,6)28(2,3)4)20-15-17(16-21(24(19)20)27(31)33)18-10-9-11-22-25(18)30-35-29-22/h9-13,15-16H,7-8,14H2,1-6H3
• InChIKey: UBZYMLBAOWEDBP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione (CID 102358778) is 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2ccc(O[Si](C)(C)C(C)(C)C)c3cc(-c4cccc5nsnc45)cc(c23)C1=O.

What is the InChIKey of 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione?

The InChIKey is UBZYMLBAOWEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3SSi/c1-7-8-14-31-26(32)19-12-13-23(34-36(5,6)28(2,3)4)20-15-17(16-21(24(19)20)27(31)33)18-10-9-11-22-25(18)30-35-29-22/h9-13,15-16H,7-8,14H2,1-6H3.

What are the key properties of 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione?

5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 517.73 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).