1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H27N3O3SSi — CID 164973971

About 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 164973971) has the molecular formula C28H27N3O3SSi and a molecular weight of 513.70 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 164973971
• Molecular Formula: C28H27N3O3SSi
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2cc3c(s2)N2c4ccccc4[Si](C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=O
• InChI: InChI=1S/C28H27N3O3SSi/c1-28(2)18-10-9-13-22-23(18)31(20-11-7-8-12-21(20)36(22,5)6)26-19(28)15-16(35-26)14-17-24(32)29(3)27(34)30(4)25(17)33/h7-15H,1-6H3
• InChIKey: DNAHDZBRAOXEJH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 164973971) is 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc3c(s2)N2c4ccccc4[Si](C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=O.

What is the InChIKey of 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is DNAHDZBRAOXEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3SSi/c1-28(2)18-10-9-13-22-23(18)31(20-11-7-8-12-21(20)36(22,5)6)26-19(28)15-16(35-26)14-17-24(32)29(3)27(34)30(4)25(17)33/h7-15H,1-6H3.

What are the key properties of 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?

1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 513.70 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).