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

C24H27N2O2SSi+ — CID 86268701

IUPAC[10-(5-carboxythiophen-2-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=C2c1ccc(C(=O)O)s1
InChIInChI=1S/C24H26N2O2SSi/c1-25(2)15-7-9-17-21(13-15)30(5,6)22-14-16(26(3)4)8-10-18(22)23(17)19-11-12-20(29-19)24(27)28/h7-14H,1-6H3/p+1
InChIKeyBHDFIFUXVZGMQM-UHFFFAOYSA-O
MW435.65 g/mol
LogP3.99
Rot. Bonds3

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

[10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86268701) has the molecular formula C24H27N2O2SSi+ and a molecular weight of 435.65 g/mol. Its IUPAC name is [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID86268701
Molecular FormulaC24H27N2O2SSi+
Molecular Weight435.65 g/mol
Exact Mass435.16
IUPAC Name[10-(5-carboxythiophen-2-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=C2c1ccc(C(=O)O)s1
InChIInChI=1S/C24H26N2O2SSi/c1-25(2)15-7-9-17-21(13-15)30(5,6)22-14-16(26(3)4)8-10-18(22)23(17)19-11-12-20(29-19)24(27)28/h7-14H,1-6H3/p+1
InChIKeyBHDFIFUXVZGMQM-UHFFFAOYSA-O
XLogP3.99
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 53.99
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-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86268701) is [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(5-carboxythiophen-2-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=C2c1ccc(C(=O)O)s1.
What is the InChIKey of [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is BHDFIFUXVZGMQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O2SSi/c1-25(2)15-7-9-17-21(13-15)30(5,6)22-14-16(26(3)4)8-10-18(22)23(17)19-11-12-20(29-19)24(27)28/h7-14H,1-6H3/p+1.
What are the key properties of [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 435.65 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(5-carboxythiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86268701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).