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 |
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| PubChem CID | 156663026 |
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| Molecular Formula | C26H30ClN2Si+ |
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| Molecular Weight | 434.08 g/mol |
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| Exact Mass | 433.19 |
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| IUPAC Name | [4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium |
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| SMILES | Cc1ccccc1C1=C2C=CC(=[N+](C)C)C(Cl)=C2[Si](C)(C)c2cc(N(C)C)ccc21 |
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| 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 |
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| InChIKey | BINZBDANGBOFBN-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 6.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).