8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate

C45H69NO4S4Si — CID 123367134

About 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate

8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate (PubChem CID 123367134) has the molecular formula C45H69NO4S4Si and a molecular weight of 844.40 g/mol. Its IUPAC name is 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate.

Molecular Properties

• Compound Name: 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate
• PubChem CID: 123367134
• Molecular Formula: C45H69NO4S4Si
• Molecular Weight: 844.40 g/mol
• Exact Mass: 843.39
• IUPAC Name: 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate
• SMILES: CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3sc(C)c4nc(C(=O)OCCCCCCCCOCC(C)COC)sc34)cc21
• InChI: InChI=1S/C45H69NO4S4Si/c1-9-13-21-34(11-3)29-55(30-35(12-4)22-14-10-2)37-25-32(6)51-41(37)42-38(55)26-36(53-42)40-43-39(33(7)52-40)46-44(54-43)45(47)50-24-20-18-16-15-17-19-23-49-28-31(5)27-48-8/h25-26,31,34-35H,9-24,27-30H2,1-8H3
• InChIKey: JSPVEJMDVLSQSG-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 57.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.40
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate?

The IUPAC name of 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate (CID 123367134) is 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate.

What is the SMILES notation for 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate?

The canonical SMILES for 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate is CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc(-c3sc(C)c4nc(C(=O)OCCCCCCCCOCC(C)COC)sc34)cc21.

What is the InChIKey of 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate?

The InChIKey is JSPVEJMDVLSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO4S4Si/c1-9-13-21-34(11-3)29-55(30-35(12-4)22-14-10-2)37-25-32(6)51-41(37)42-38(55)26-36(53-42)40-43-39(33(7)52-40)46-44(54-43)45(47)50-24-20-18-16-15-17-19-23-49-28-31(5)27-48-8/h25-26,31,34-35H,9-24,27-30H2,1-8H3.

What are the key properties of 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate?

8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate has a molecular weight of 844.40 g/mol, XLogP of 13.54, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-methoxy-2-methylpropoxy)octyl 6-[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]-4-methylthieno[3,4-d][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 123367134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).