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

C27H29N2O4Si+ — CID 71509947

IUPAC[10-(2,4-dicarboxyphenyl)-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=C2c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)25(20)19-10-7-16(26(30)31)13-22(19)27(32)33/h7-15H,1-6H3,(H-,30,31,32,33)/p+1
InChIKeyXLJQGZQFYIZKQC-UHFFFAOYSA-O
MW473.63 g/mol
LogP3.63
Rot. Bonds4

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

[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 71509947) has the molecular formula C27H29N2O4Si+ and a molecular weight of 473.63 g/mol. Its IUPAC name is [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID71509947
Molecular FormulaC27H29N2O4Si+
Molecular Weight473.63 g/mol
Exact Mass473.19
IUPAC Name[10-(2,4-dicarboxyphenyl)-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=C2c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)25(20)19-10-7-16(26(30)31)13-22(19)27(32)33/h7-15H,1-6H3,(H-,30,31,32,33)/p+1
InChIKeyXLJQGZQFYIZKQC-UHFFFAOYSA-O
XLogP3.63
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(2-hydroxyethyl)benzoate
CID 86305950
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899
2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
CID 140657528
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158857080
[10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158708384
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
[10-[2-carboxy-5-[2-[2-[3-(2-nitrophenyl)propoxy]ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158335096

Frequently Asked Questions

What is the IUPAC name of [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 71509947) is [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(2,4-dicarboxyphenyl)-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=C2c1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is XLJQGZQFYIZKQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)25(20)19-10-7-16(26(30)31)13-22(19)27(32)33/h7-15H,1-6H3,(H-,30,31,32,33)/p+1.
What are the key properties of [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 473.63 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 71509947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).