[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C27H32BrN2Si+ — CID 155760899

About [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 155760899) has the molecular formula C27H32BrN2Si+ and a molecular weight of 492.56 g/mol. Its IUPAC name is [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 155760899
• Molecular Formula: C27H32BrN2Si+
• Molecular Weight: 492.56 g/mol
• Exact Mass: 491.15
• IUPAC Name: [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: Cc1cc(C)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)cc1Br
• InChI: InChI=1S/C27H32BrN2Si/c1-17-13-18(2)24(28)16-23(17)27-21-11-9-19(29(3)4)14-25(21)31(7,8)26-15-20(30(5)6)10-12-22(26)27/h9-16H,1-8H3/q+1
• InChIKey: SHRGHEWEDAWUBB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 155760899) is [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1cc(C)c(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)cc1Br.

What is the InChIKey of [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is SHRGHEWEDAWUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN2Si/c1-17-13-18(2)24(28)16-23(17)27-21-11-9-19(29(3)4)14-25(21)31(7,8)26-15-20(30(5)6)10-12-22(26)27/h9-16H,1-8H3/q+1.

What are the key properties of [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 492.56 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 155760899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).