3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione

C48H59NO2S3Si — CID 123938267

About 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione

3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123938267) has the molecular formula C48H59NO2S3Si and a molecular weight of 806.29 g/mol. Its IUPAC name is 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 123938267
• Molecular Formula: C48H59NO2S3Si
• Molecular Weight: 806.29 g/mol
• Exact Mass: 805.35
• IUPAC Name: 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCc1ccc(N2C(=O)c3c(C)sc(-c4cc5c(s4)-c4sc(C)cc4[Si]5(CC(CC)CCCC)c4ccc(CCCC)cc4)c3C2=O)cc1
• InChI: InChI=1S/C48H59NO2S3Si/c1-7-11-14-15-16-17-20-36-21-25-37(26-22-36)49-47(50)42-33(6)53-44(43(42)48(49)51)39-30-41-46(54-39)45-40(29-32(5)52-45)55(41,31-34(10-4)18-12-8-2)38-27-23-35(24-28-38)19-13-9-3/h21-30,34H,7-20,31H2,1-6H3
• InChIKey: JWMLLHRKMODZRE-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.29
LogP ≤ 5	12.87
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-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione (CID 123938267) is 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCc1ccc(N2C(=O)c3c(C)sc(-c4cc5c(s4)-c4sc(C)cc4[Si]5(CC(CC)CCCC)c4ccc(CCCC)cc4)c3C2=O)cc1.

What is the InChIKey of 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is JWMLLHRKMODZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59NO2S3Si/c1-7-11-14-15-16-17-20-36-21-25-37(26-22-36)49-47(50)42-33(6)53-44(43(42)48(49)51)39-30-41-46(54-39)45-40(29-32(5)52-45)55(41,31-34(10-4)18-12-8-2)38-27-23-35(24-28-38)19-13-9-3/h21-30,34H,7-20,31H2,1-6H3.

What are the key properties of 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione?

3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 806.29 g/mol, XLogP of 12.87, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-butylphenyl)-7-(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-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123938267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).