2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane

C70H86O4S8Si2 — CID 102108776

About 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane

2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane (PubChem CID 102108776) has the molecular formula C70H86O4S8Si2 and a molecular weight of 1304.16 g/mol. Its IUPAC name is 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane
• PubChem CID: 102108776
• Molecular Formula: C70H86O4S8Si2
• Molecular Weight: 1304.16 g/mol
• Exact Mass: 1302.38
• IUPAC Name: 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane
• SMILES: CCCCCOc1cc(C#C[Si](C)(C)C)c(OCCCCC)cc1C#Cc1ccc(C(=C2SC(SC)=C(SC)S2)C(=C2SC(SC)=C(SC)S2)c2ccc(C#Cc3cc(OCCCCC)c(C#C[Si](C)(C)C)cc3OCCCCC)cc2)cc1
• InChI: InChI=1S/C70H86O4S8Si2/c1-15-19-23-41-71-59-49-57(39-45-83(9,10)11)61(73-43-25-21-17-3)47-55(59)37-31-51-27-33-53(34-28-51)63(65-79-67(75-5)68(76-6)80-65)64(66-81-69(77-7)70(78-8)82-66)54-35-29-52(30-36-54)32-38-56-48-62(74-44-26-22-18-4)58(40-46-84(12,13)14)50-60(56)72-42-24-20-16-2/h27-30,33-36,47-50H,15-26,41-44H2,1-14H3
• InChIKey: FPKUKRCKOHGMFW-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 36.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.16
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane?

The IUPAC name of 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane (CID 102108776) is 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane is CCCCCOc1cc(C#C[Si](C)(C)C)c(OCCCCC)cc1C#Cc1ccc(C(=C2SC(SC)=C(SC)S2)C(=C2SC(SC)=C(SC)S2)c2ccc(C#Cc3cc(OCCCCC)c(C#C[Si](C)(C)C)cc3OCCCCC)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane?

The InChIKey is FPKUKRCKOHGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H86O4S8Si2/c1-15-19-23-41-71-59-49-57(39-45-83(9,10)11)61(73-43-25-21-17-3)47-55(59)37-31-51-27-33-53(34-28-51)63(65-79-67(75-5)68(76-6)80-65)64(66-81-69(77-7)70(78-8)82-66)54-35-29-52(30-36-54)32-38-56-48-62(74-44-26-22-18-4)58(40-46-84(12,13)14)50-60(56)72-42-24-20-16-2/h27-30,33-36,47-50H,15-26,41-44H2,1-14H3.

What are the key properties of 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane?

2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane has a molecular weight of 1304.16 g/mol, XLogP of 21.92, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 102108776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).