3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione

C34H47NO2S3Si — CID 102455331

About 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione

3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 102455331) has the molecular formula C34H47NO2S3Si and a molecular weight of 626.04 g/mol. Its IUPAC name is 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 102455331
• Molecular Formula: C34H47NO2S3Si
• Molecular Weight: 626.04 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCC(CC)C[Si]1(CC(CC)CCCC)c2ccsc2-c2sc(-c3scc4c3C(=O)N(CCCC)C4=O)cc21
• InChI: InChI=1S/C34H47NO2S3Si/c1-6-11-14-23(9-4)21-41(22-24(10-5)15-12-7-2)27-16-18-38-31(27)32-28(41)19-26(40-32)30-29-25(20-39-30)33(36)35(34(29)37)17-13-8-3/h16,18-20,23-24H,6-15,17,21-22H2,1-5H3
• InChIKey: OVRDTZBPKOMFCS-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione (CID 102455331) is 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione.

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

The canonical SMILES for 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2ccsc2-c2sc(-c3scc4c3C(=O)N(CCCC)C4=O)cc21.

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

The InChIKey is OVRDTZBPKOMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO2S3Si/c1-6-11-14-23(9-4)21-41(22-24(10-5)15-12-7-2)27-16-18-38-31(27)32-28(41)19-26(40-32)30-29-25(20-39-30)33(36)35(34(29)37)17-13-8-3/h16,18-20,23-24H,6-15,17,21-22H2,1-5H3.

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

3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 626.04 g/mol, XLogP of 9.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-butylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 102455331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).