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

C26H31N2O2SSi+ — CID 86268707

IUPAC[10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1sc(C(=O)O)c(C)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H30N2O2SSi/c1-15-23(16(2)31-25(15)26(29)30)24-19-11-9-17(27(3)4)13-21(19)32(7,8)22-14-18(28(5)6)10-12-20(22)24/h9-14H,1-8H3/p+1
InChIKeyZRXKQWOJBYIBBZ-UHFFFAOYSA-O
MW463.70 g/mol
LogP4.61
Rot. Bonds3

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

[10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268707) has the molecular formula C26H31N2O2SSi+ and a molecular weight of 463.70 g/mol. Its IUPAC name is [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268707
Molecular FormulaC26H31N2O2SSi+
Molecular Weight463.70 g/mol
Exact Mass463.19
IUPAC Name[10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCc1sc(C(=O)O)c(C)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C26H30N2O2SSi/c1-15-23(16(2)31-25(15)26(29)30)24-19-11-9-17(27(3)4)13-21(19)32(7,8)22-14-18(28(5)6)10-12-20(22)24/h9-14H,1-8H3/p+1
InChIKeyZRXKQWOJBYIBBZ-UHFFFAOYSA-O
XLogP4.61
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.70
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268707) is [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1sc(C(=O)O)c(C)c1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is ZRXKQWOJBYIBBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O2SSi/c1-15-23(16(2)31-25(15)26(29)30)24-19-11-9-17(27(3)4)13-21(19)32(7,8)22-14-18(28(5)6)10-12-20(22)24/h9-14H,1-8H3/p+1.
What are the key properties of [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 463.70 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(5-carboxy-2,4-dimethylthiophen-3-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).