5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione

C44H67NO2S3Si — CID 123385671

About 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione

5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123385671) has the molecular formula C44H67NO2S3Si and a molecular weight of 766.31 g/mol. Its IUPAC name is 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 123385671
• Molecular Formula: C44H67NO2S3Si
• Molecular Weight: 766.31 g/mol
• Exact Mass: 765.41
• IUPAC Name: 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(C)cc3[Si]4(CCCCCCCC)CC(CC)CCCC)c2C1=O
• InChI: InChI=1S/C44H67NO2S3Si/c1-7-11-14-16-18-19-20-21-22-24-27-45-43(46)38-33(6)49-40(39(38)44(45)47)35-30-37-42(50-35)41-36(29-32(5)48-41)51(37,28-25-23-17-15-12-8-2)31-34(10-4)26-13-9-3/h29-30,34H,7-28,31H2,1-6H3
• InChIKey: KYUJPWULVGOGDU-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.31
LogP ≤ 5	13.79
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 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 123385671) is 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(C)cc3[Si]4(CCCCCCCC)CC(CC)CCCC)c2C1=O.

What is the InChIKey of 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is KYUJPWULVGOGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67NO2S3Si/c1-7-11-14-16-18-19-20-21-22-24-27-45-43(46)38-33(6)49-40(39(38)44(45)47)35-30-37-42(50-35)41-36(29-32(5)48-41)51(37,28-25-23-17-15-12-8-2)31-34(10-4)26-13-9-3/h29-30,34H,7-28,31H2,1-6H3.

What are the key properties of 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 766.31 g/mol, XLogP of 13.79, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).