10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C21H29BrOS2Si — CID 155291442

IUPAC10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCCC[Si]1(CCCCCC)c2cc(Br)sc2-c2sc(C=O)cc21
InChIInChI=1S/C21H29BrOS2Si/c1-3-5-7-9-11-26(12-10-8-6-4-2)17-13-16(15-23)24-20(17)21-18(26)14-19(22)25-21/h13-15H,3-12H2,1-2H3
InChIKeyPGVFNYURLJVBFX-UHFFFAOYSA-N
MW469.59 g/mol
LogP7.09
Rot. Bonds11

About 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 155291442) has the molecular formula C21H29BrOS2Si and a molecular weight of 469.59 g/mol. Its IUPAC name is 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID155291442
Molecular FormulaC21H29BrOS2Si
Molecular Weight469.59 g/mol
Exact Mass468.06
IUPAC Name10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCCC[Si]1(CCCCCC)c2cc(Br)sc2-c2sc(C=O)cc21
InChIInChI=1S/C21H29BrOS2Si/c1-3-5-7-9-11-26(12-10-8-6-4-2)17-13-16(15-23)24-20(17)21-18(26)14-19(22)25-21/h13-15H,3-12H2,1-2H3
InChIKeyPGVFNYURLJVBFX-UHFFFAOYSA-N
XLogP7.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 171455014
4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 58289200
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide
CID 158761657
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 123407748
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
3,7-dibromo-2,8-dimethoxy-5,5-dioctylbenzo[b][1]benzosilole
CID 122227107
7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 173052439
4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 101482864
7-hexyl-7-pentyl-10-prop-1-en-2-yl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 123840640
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 155291442) is 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCCC[Si]1(CCCCCC)c2cc(Br)sc2-c2sc(C=O)cc21.
What is the InChIKey of 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is PGVFNYURLJVBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrOS2Si/c1-3-5-7-9-11-26(12-10-8-6-4-2)17-13-16(15-23)24-20(17)21-18(26)14-19(22)25-21/h13-15H,3-12H2,1-2H3.
What are the key properties of 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 469.59 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 155291442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).