7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C24H32S3Si — CID 123913314

IUPAC7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCc1ccc([Si]2(CC(CC)CCCC)c3ccsc3-c3sccc32)s1
InChIInChI=1S/C24H32S3Si/c1-4-7-9-18(6-3)17-28(22-12-11-19(27-22)10-8-5-2)20-13-15-25-23(20)24-21(28)14-16-26-24/h11-16,18H,4-10,17H2,1-3H3
InChIKeyBRXXXFLTBXLNIG-UHFFFAOYSA-N
MW444.81 g/mol
LogP6.88
Rot. Bonds10

About 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 123913314) has the molecular formula C24H32S3Si and a molecular weight of 444.81 g/mol. Its IUPAC name is 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID123913314
Molecular FormulaC24H32S3Si
Molecular Weight444.81 g/mol
Exact Mass444.14
IUPAC Name7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCc1ccc([Si]2(CC(CC)CCCC)c3ccsc3-c3sccc32)s1
InChIInChI=1S/C24H32S3Si/c1-4-7-9-18(6-3)17-28(22-12-11-19(27-22)10-8-5-2)20-13-15-25-23(20)24-21(28)14-16-26-24/h11-16,18H,4-10,17H2,1-3H3
InChIKeyBRXXXFLTBXLNIG-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 123913314) is 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCc1ccc([Si]2(CC(CC)CCCC)c3ccsc3-c3sccc32)s1.
What is the InChIKey of 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is BRXXXFLTBXLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32S3Si/c1-4-7-9-18(6-3)17-28(22-12-11-19(27-22)10-8-5-2)20-13-15-25-23(20)24-21(28)14-16-26-24/h11-16,18H,4-10,17H2,1-3H3.
What are the key properties of 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 444.81 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-butylthiophen-2-yl)-7-(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 123913314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).