7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C27H44S2Si — CID 123407748

About 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 123407748) has the molecular formula C27H44S2Si and a molecular weight of 460.87 g/mol. Its IUPAC name is 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

• Compound Name: 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• PubChem CID: 123407748
• Molecular Formula: C27H44S2Si
• Molecular Weight: 460.87 g/mol
• Exact Mass: 460.27
• IUPAC Name: 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• SMILES: CCCCCCC(CCCC)C[Si]1(CCCCC)c2cc(C)sc2-c2sc(C)cc21
• InChI: InChI=1S/C27H44S2Si/c1-6-9-12-13-16-23(15-11-8-3)20-30(17-14-10-7-2)24-18-21(4)28-26(24)27-25(30)19-22(5)29-27/h18-19,23H,6-17,20H2,1-5H3
• InChIKey: YGFXNXZGSZEXAW-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.87
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The IUPAC name of 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 123407748) is 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

What is the SMILES notation for 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The canonical SMILES for 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCC(CCCC)C[Si]1(CCCCC)c2cc(C)sc2-c2sc(C)cc21.

What is the InChIKey of 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The InChIKey is YGFXNXZGSZEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44S2Si/c1-6-9-12-13-16-23(15-11-8-3)20-30(17-14-10-7-2)24-18-21(4)28-26(24)27-25(30)19-22(5)29-27/h18-19,23H,6-17,20H2,1-5H3.

What are the key properties of 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 460.87 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 123407748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).