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

C25H29N2O2SSi+ — CID 86268912

IUPAC[10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1scc(C(=O)O)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C25H28N2O2SSi/c1-15-23(20(14-30-15)25(28)29)24-18-10-8-16(26(2)3)12-21(18)31(6,7)22-13-17(27(4)5)9-11-19(22)24/h8-14H,1-7H3/p+1
InChIKeyHARFHGFZMRKWPP-UHFFFAOYSA-O
MW449.67 g/mol
LogP4.30
Rot. Bonds3

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

[10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268912) has the molecular formula C25H29N2O2SSi+ and a molecular weight of 449.67 g/mol. Its IUPAC name is [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268912
Molecular FormulaC25H29N2O2SSi+
Molecular Weight449.67 g/mol
Exact Mass449.17
IUPAC Name[10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1scc(C(=O)O)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C25H28N2O2SSi/c1-15-23(20(14-30-15)25(28)29)24-18-10-8-16(26(2)3)12-21(18)31(6,7)22-13-17(27(4)5)9-11-19(22)24/h8-14H,1-7H3/p+1
InChIKeyHARFHGFZMRKWPP-UHFFFAOYSA-O
XLogP4.30
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

[9-(5-Carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 44565896
[9-(5-Carboxythiophen-2-yl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 16121976
[9-(2-Carboxythiophen-3-yl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 16121978
[9-(5-Carboxythiophen-2-yl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 16121982
[9-(2-Carboxythiophen-3-yl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 16121984
[9-(2-Carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
CID 11512296
[9-(5-Carboxythiophen-2-yl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
CID 16121983
[9-(2-Carboxythiophen-3-yl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
CID 16121985
[10-[5-Carboxy-4-(trifluoromethyl)thiophen-3-yl]-7-(diethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-diethylazanium
CID 86269112
4-[7-(Diethylamino)-3-ethylimino-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
CID 173555399
[9-(4-Carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
CID 101581415
[9-(3-Carboxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium
CID 164684866

Frequently Asked Questions

What is the IUPAC name of [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268912) is [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1scc(C(=O)O)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is HARFHGFZMRKWPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O2SSi/c1-15-23(20(14-30-15)25(28)29)24-18-10-8-16(26(2)3)12-21(18)31(6,7)22-13-17(27(4)5)9-11-19(22)24/h8-14H,1-7H3/p+1.
What are the key properties of [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 449.67 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-carboxy-2-methylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).