[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C25H27N2O4SSi+ — CID 86268907

IUPAC[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C25H26N2O4SSi/c1-26(2)14-7-9-16-20(11-14)33(5,6)21-12-15(27(3)4)8-10-17(21)22(16)18-13-19(24(28)29)32-23(18)25(30)31/h7-13H,1-6H3,(H-,28,29,30,31)/p+1
InChIKeyRWJVXTWYNNYBLT-UHFFFAOYSA-O
MW479.65 g/mol
LogP3.69
Rot. Bonds4

About [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268907) has the molecular formula C25H27N2O4SSi+ and a molecular weight of 479.65 g/mol. Its IUPAC name is [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268907
Molecular FormulaC25H27N2O4SSi+
Molecular Weight479.65 g/mol
Exact Mass479.15
IUPAC Name[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C25H26N2O4SSi/c1-26(2)14-7-9-16-20(11-14)33(5,6)21-12-15(27(3)4)8-10-17(21)22(16)18-13-19(24(28)29)32-23(18)25(30)31/h7-13H,1-6H3,(H-,28,29,30,31)/p+1
InChIKeyRWJVXTWYNNYBLT-UHFFFAOYSA-O
XLogP3.69
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268907) is [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)O)sc1C(=O)O.
What is the InChIKey of [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is RWJVXTWYNNYBLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O4SSi/c1-26(2)14-7-9-16-20(11-14)33(5,6)21-12-15(27(3)4)8-10-17(21)22(16)18-13-19(24(28)29)32-23(18)25(30)31/h7-13H,1-6H3,(H-,28,29,30,31)/p+1.
What are the key properties of [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 479.65 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,5-dicarboxythiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).