1,3-dimethyl-2-selanylidene-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-4,6-dione

C28H27N3O2SSeSi — CID 172506301

About 1,3-dimethyl-2-selanylidene-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-4,6-dione

1,3-dimethyl-2-selanylidene-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-4,6-dione (PubChem CID 172506301) has the molecular formula C28H27N3O2SSeSi and a molecular weight of 576.66 g/mol. Its IUPAC name is 1,3-dimethyl-2-selanylidene-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-4,6-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-2-selanylidene-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-4,6-dione
• PubChem CID: 172506301
• Molecular Formula: C28H27N3O2SSeSi
• Molecular Weight: 576.66 g/mol
• Exact Mass: 577.08
• IUPAC Name: 1,3-dimethyl-2-selanylidene-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-4,6-dione
• SMILES: CN1C(=O)C(=Cc2cc3c(s2)N2c4ccccc4[Si](C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=[Se]
• InChI: InChI=1S/C28H27N3O2SSeSi/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(34-26)14-17-24(32)29(3)27(35)30(4)25(17)33/h7-15H,1-6H3
• InChIKey: LMRHWKPFGCPQHI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	3.56
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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-selanylidene-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-4,6-dione?

The IUPAC name of 1,3-dimethyl-2-selanylidene-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-4,6-dione (CID 172506301) is 1,3-dimethyl-2-selanylidene-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-4,6-dione.

What is the SMILES notation for 1,3-dimethyl-2-selanylidene-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-4,6-dione?

The canonical SMILES for 1,3-dimethyl-2-selanylidene-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-4,6-dione is CN1C(=O)C(=Cc2cc3c(s2)N2c4ccccc4[Si](C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=[Se].

What is the InChIKey of 1,3-dimethyl-2-selanylidene-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-4,6-dione?

The InChIKey is LMRHWKPFGCPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2SSeSi/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(34-26)14-17-24(32)29(3)27(35)30(4)25(17)33/h7-15H,1-6H3.

What are the key properties of 1,3-dimethyl-2-selanylidene-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-4,6-dione?

1,3-dimethyl-2-selanylidene-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-4,6-dione has a molecular weight of 576.66 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2-selanylidene-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-4,6-dione is sourced from PubChem (CID 172506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).