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

C36H35NO2S3Si — CID 123579224

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

1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123579224) has the molecular formula C36H35NO2S3Si and a molecular weight of 637.97 g/mol. Its IUPAC name is 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 123579224
• Molecular Formula: C36H35NO2S3Si
• Molecular Weight: 637.97 g/mol
• Exact Mass: 637.16
• IUPAC Name: 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(C)cc3[Si]4(c3ccccc3)c3ccccc3)c2C1=O
• InChI: InChI=1S/C36H35NO2S3Si/c1-4-5-6-7-8-15-20-37-35(38)30-24(3)41-32(31(30)36(37)39)27-22-29-34(42-27)33-28(21-23(2)40-33)43(29,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,21-22H,4-8,15,20H2,1-3H3
• InChIKey: BMUJUXHXSFBNRA-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.97
LogP ≤ 5	7.47
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 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 123579224) is 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione.

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

The canonical SMILES for 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(C)cc3[Si]4(c3ccccc3)c3ccccc3)c2C1=O.

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

The InChIKey is BMUJUXHXSFBNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO2S3Si/c1-4-5-6-7-8-15-20-37-35(38)30-24(3)41-32(31(30)36(37)39)27-22-29-34(42-27)33-28(21-23(2)40-33)43(29,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,21-22H,4-8,15,20H2,1-3H3.

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

1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 637.97 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123579224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).