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

C50H79NO2S3Si — CID 148539359

About 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

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 (PubChem CID 148539359) has the molecular formula C50H79NO2S3Si and a molecular weight of 850.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 148539359
• Molecular Formula: C50H79NO2S3Si
• Molecular Weight: 850.47 g/mol
• Exact Mass: 849.50
• IUPAC Name: 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
• SMILES: CCCCCCCCCCCCN1C(=O)c2c(-c3cc4c(s3)-c3sc(C(C)(C)C)cc3[Si]4(CCCCCCCC)CC(CC)CCCC)sc(C(C)(C)C)c2C1=O
• InChI: InChI=1S/C50H79NO2S3Si/c1-11-15-18-20-22-23-24-25-26-28-31-51-47(52)41-42(48(51)53)46(50(8,9)10)56-43(41)37-33-38-44(54-37)45-39(34-40(55-45)49(5,6)7)57(38,32-29-27-21-19-16-12-2)35-36(14-4)30-17-13-3/h33-34,36H,11-32,35H2,1-10H3
• InChIKey: MRVYCXXDPBXWIQ-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.47
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCCCCN1C(=O)c2c(-c3cc4c(s3)-c3sc(C(C)(C)C)cc3[Si]4(CCCCCCCC)CC(CC)CCCC)sc(C(C)(C)C)c2C1=O.

What is the InChIKey of 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?

The InChIKey is MRVYCXXDPBXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H79NO2S3Si/c1-11-15-18-20-22-23-24-25-26-28-31-51-47(52)41-42(48(51)53)46(50(8,9)10)56-43(41)37-33-38-44(54-37)45-39(34-40(55-45)49(5,6)7)57(38,32-29-27-21-19-16-12-2)35-36(14-4)30-17-13-3/h33-34,36H,11-32,35H2,1-10H3.

What are the key properties of 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?

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 has a molecular weight of 850.47 g/mol, XLogP of 15.77, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 148539359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).