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

C36H47NO3S3Si — CID 90363248

About 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

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 (PubChem CID 90363248) has the molecular formula C36H47NO3S3Si and a molecular weight of 666.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90363248
• Molecular Formula: C36H47NO3S3Si
• Molecular Weight: 666.06 g/mol
• Exact Mass: 665.25
• IUPAC Name: 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
• SMILES: CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3sc(C)c4c3C(=O)N(/C=C/C(C)=O)C4=O)cc21
• InChI: InChI=1S/C36H47NO3S3Si/c1-8-12-14-25(10-3)20-44(21-26(11-4)15-13-9-2)28-18-23(6)41-33(28)34-29(44)19-27(43-34)32-31-30(24(7)42-32)35(39)37(36(31)40)17-16-22(5)38/h16-19,25-26H,8-15,20-21H2,1-7H3/b17-16+
• InChIKey: BJFDYVRKPAOHCP-WUKNDPDISA-N
• XLogP: 9.83
• TPSA: 54.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.06
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3sc(C)c4c3C(=O)N(/C=C/C(C)=O)C4=O)cc21.

What is the InChIKey of 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?

The InChIKey is BJFDYVRKPAOHCP-WUKNDPDISA-N. The full InChI is InChI=1S/C36H47NO3S3Si/c1-8-12-14-25(10-3)20-44(21-26(11-4)15-13-9-2)28-18-23(6)41-33(28)34-29(44)19-27(43-34)32-31-30(24(7)42-32)35(39)37(36(31)40)17-16-22(5)38/h16-19,25-26H,8-15,20-21H2,1-7H3/b17-16+.

What are the key properties of 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?

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 has a molecular weight of 666.06 g/mol, XLogP of 9.83, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90363248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).