8-(2-methylpentoxy)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

C46H71NO3S4Si — CID 123464170

About 8-(2-methylpentoxy)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-(2-methylpentoxy)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 123464170) has the molecular formula C46H71NO3S4Si and a molecular weight of 842.43 g/mol. Its IUPAC name is 8-(2-methylpentoxy)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-(2-methylpentoxy)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: 123464170
• Molecular Formula: C46H71NO3S4Si
• Molecular Weight: 842.43 g/mol
• Exact Mass: 841.41
• IUPAC Name: 8-(2-methylpentoxy)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)CCC)sc34)cc21
• InChI: InChI=1S/C46H71NO3S4Si/c1-9-14-23-35(12-4)30-55(31-36(13-5)24-15-10-2)38-27-33(7)51-42(38)43-39(55)28-37(53-43)41-44-40(34(8)52-41)47-45(54-44)46(48)50-26-21-19-17-16-18-20-25-49-29-32(6)22-11-3/h27-28,32,35-36H,9-26,29-31H2,1-8H3
• InChIKey: DGVWVLDZEQQDQH-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 48.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.43
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methylpentoxy)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-(2-methylpentoxy)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 123464170) is 8-(2-methylpentoxy)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-(2-methylpentoxy)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-(2-methylpentoxy)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)CCC)sc34)cc21.

What is the InChIKey of 8-(2-methylpentoxy)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 DGVWVLDZEQQDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71NO3S4Si/c1-9-14-23-35(12-4)30-55(31-36(13-5)24-15-10-2)38-27-33(7)51-42(38)43-39(55)28-37(53-43)41-44-40(34(8)52-41)47-45(54-44)46(48)50-26-21-19-17-16-18-20-25-49-29-32(6)22-11-3/h27-28,32,35-36H,9-26,29-31H2,1-8H3.

What are the key properties of 8-(2-methylpentoxy)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-(2-methylpentoxy)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 842.43 g/mol, XLogP of 14.69, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methylpentoxy)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 123464170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).