[4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C₂₆H₃₀ClN₂Si+ — CID 156663026

About [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 156663026) has the molecular formula C₂₆H₃₀ClN₂Si+ and a molecular weight of 434.08 g/mol. Its IUPAC name is [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 156663026
• Molecular Formula: C₂₆H₃₀ClN₂Si+
• Molecular Weight: 434.08 g/mol
• Exact Mass: 433.19
• IUPAC Name: [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: Cc1ccccc1C1=C2C=CC(=[N+](C)C)C(Cl)=C2[Si](C)(C)c2cc(N(C)C)ccc21
• InChI: InChI=1S/C26H30ClN2Si/c1-17-10-8-9-11-19(17)24-20-13-12-18(28(2)3)16-23(20)30(6,7)26-21(24)14-15-22(25(26)27)29(4)5/h8-16H,1-7H3/q+1
• InChIKey: BINZBDANGBOFBN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.08
LogP ≤ 5	5.11
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 [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 156663026) is [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1ccccc1C1=C2C=CC(=[N+](C)C)C(Cl)=C2[Si](C)(C)c2cc(N(C)C)ccc21.

What is the InChIKey of [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is BINZBDANGBOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN2Si/c1-17-10-8-9-11-19(17)24-20-13-12-18(28(2)3)16-23(20)30(6,7)26-21(24)14-15-22(25(26)27)29(4)5/h8-16H,1-7H3/q+1.

What are the key properties of [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 434.08 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 156663026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156663026 — identifiers, structure, computed properties (public domain)

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