2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

C76H92F2N2O2S4Si2 — CID 102104857

About 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102104857) has the molecular formula C76H92F2N2O2S4Si2 and a molecular weight of 1288.02 g/mol. Its IUPAC name is 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 102104857
• Molecular Formula: C76H92F2N2O2S4Si2
• Molecular Weight: 1288.02 g/mol
• Exact Mass: 1286.55
• IUPAC Name: 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCCCCCCCOc1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4ccc(-c5cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7sccc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6s5)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C76H92F2N2O2S4Si2/c1-15-17-19-21-23-25-42-81-57-33-29-55(30-34-57)71-72(56-31-35-58(36-32-56)82-43-26-24-22-20-18-16-2)80-74-68(70(78)69(77)67(73(74)79-71)64-28-27-44-83-64)65-38-37-63(85-65)66-48-62-61(41-47-88(52(9)10,53(11)12)54(13)14)75-59(39-45-84-75)60(76(62)86-66)40-46-87(49(3)4,50(5)6)51(7)8/h27-39,44-45,48-54H,15-26,42-43H2,1-14H3
• InChIKey: LWWHMEODYSKGRS-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 44.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1288.02
LogP ≤ 5	25.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 102104857) is 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is CCCCCCCCOc1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4ccc(-c5cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c7sccc7c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6s5)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.

What is the InChIKey of 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is LWWHMEODYSKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92F2N2O2S4Si2/c1-15-17-19-21-23-25-42-81-57-33-29-55(30-34-57)71-72(56-31-35-58(36-32-56)82-43-26-24-22-20-18-16-2)80-74-68(70(78)69(77)67(73(74)79-71)64-28-27-44-83-64)65-38-37-63(85-65)66-48-62-61(41-47-88(52(9)10,53(11)12)54(13)14)75-59(39-45-84-75)60(76(62)86-66)40-46-87(49(3)4,50(5)6)51(7)8/h27-39,44-45,48-54H,15-26,42-43H2,1-14H3.

What are the key properties of 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 1288.02 g/mol, XLogP of 25.41, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[6,7-difluoro-2,3-bis(4-octoxyphenyl)-8-thiophen-2-ylquinoxalin-5-yl]thiophen-2-yl]-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102104857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).