4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole

C67H97F2N3O2S4 — CID 90206815

About 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole

4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole (PubChem CID 90206815) has the molecular formula C67H97F2N3O2S4 and a molecular weight of 1142.80 g/mol. Its IUPAC name is 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole.

Molecular Properties

• Compound Name: 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole
• PubChem CID: 90206815
• Molecular Formula: C67H97F2N3O2S4
• Molecular Weight: 1142.80 g/mol
• Exact Mass: 1141.64
• IUPAC Name: 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole
• SMILES: CCCCCCCCCCCCCCCCCCCCOc1c2cc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)sc2c(OCCCCCCCCCCCCCCCCCCCC)c2cc(C)sc12
• InChI: InChI=1S/C67H97F2N3O2S4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46-73-64-52-48-51(4)76-66(52)65(74-47-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)53-49-57(78-67(53)64)54-44-45-56(77-54)59-61(69)60(68)58(55-43-42-50(3)75-55)62-63(59)71-72(5)70-62/h42-45,48-49H,6-41,46-47H2,1-5H3
• InChIKey: VLTYSMZBDLDFBF-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 49.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.80
LogP ≤ 5	24.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole?

The IUPAC name of 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole (CID 90206815) is 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole.

What is the SMILES notation for 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole?

The canonical SMILES for 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole is CCCCCCCCCCCCCCCCCCCCOc1c2cc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nn(C)nc45)s3)sc2c(OCCCCCCCCCCCCCCCCCCCC)c2cc(C)sc12.

What is the InChIKey of 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole?

The InChIKey is VLTYSMZBDLDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H97F2N3O2S4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46-73-64-52-48-51(4)76-66(52)65(74-47-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)53-49-57(78-67(53)64)54-44-45-56(77-54)59-61(69)60(68)58(55-43-42-50(3)75-55)62-63(59)71-72(5)70-62/h42-45,48-49H,6-41,46-47H2,1-5H3.

What are the key properties of 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole?

4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole has a molecular weight of 1142.80 g/mol, XLogP of 24.26, 43 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole is sourced from PubChem (CID 90206815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).