4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C32H54S2Si — CID 140665635

IUPAC4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc21
InChIInChI=1S/C32H54S2Si/c1-11-15-17-23(13-3)21-35(22-24(14-4)18-16-12-2)25-19-27(31(5,6)7)33-29(25)30-26(35)20-28(34-30)32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3
InChIKeyNZDDMPVVHYVWLD-UHFFFAOYSA-N
MW531.00 g/mol
LogP10.38
Rot. Bonds12

About 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 140665635) has the molecular formula C32H54S2Si and a molecular weight of 531.00 g/mol. Its IUPAC name is 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID140665635
Molecular FormulaC32H54S2Si
Molecular Weight531.00 g/mol
Exact Mass530.34
IUPAC Name4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc21
InChIInChI=1S/C32H54S2Si/c1-11-15-17-23(13-3)21-35(22-24(14-4)18-16-12-2)25-19-27(31(5,6)7)33-29(25)30-26(35)20-28(34-30)32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3
InChIKeyNZDDMPVVHYVWLD-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,10-ditert-butyl-7,7-bis(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

Related Compounds

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
3-tert-butyl-1-[10-tert-butyl-7-(2-ethylhexyl)-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-dodecylthieno[3,4-c]pyrrole-4,6-dione
CID 148539359
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-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 123305317
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-[[3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]cyclopentyl]methyl]-7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 90874559
5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
CID 161413143
3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione
CID 123633918
3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione
CID 102455331
3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-[(E)-3-oxobut-1-enyl]thieno[3,4-c]pyrrole-4,6-dione
CID 90363248
7-[7,7-bis(2-ethylhexyl)-10-[6-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole
CID 132599125
4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole
CID 132599126

Frequently Asked Questions

What is the IUPAC name of 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 140665635) is 4,10-ditert-butyl-7,7-bis(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 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc21.
What is the InChIKey of 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is NZDDMPVVHYVWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54S2Si/c1-11-15-17-23(13-3)21-35(22-24(14-4)18-16-12-2)25-19-27(31(5,6)7)33-29(25)30-26(35)20-28(34-30)32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3.
What are the key properties of 4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-ditert-butyl-7,7-bis(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 531.00 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-ditert-butyl-7,7-bis(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 140665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).