2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane

C70H114O4Si2 — CID 15528898

About 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane

2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 15528898) has the molecular formula C70H114O4Si2 and a molecular weight of 1075.85 g/mol. Its IUPAC name is 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 15528898
• Molecular Formula: C70H114O4Si2
• Molecular Weight: 1075.85 g/mol
• Exact Mass: 1074.83
• IUPAC Name: 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCCCCCCCOc1cc(C#CC#Cc2cc(OCCCCCCCC)c(OCCCCCCCC)cc2C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1OCCCCCCCC
• InChI: InChI=1S/C70H114O4Si2/c1-17-21-25-29-33-39-47-71-67-53-63(65(45-51-75(57(5)6,58(7)8)59(9)10)55-69(67)73-49-41-35-31-27-23-19-3)43-37-38-44-64-54-68(72-48-40-34-30-26-22-18-2)70(74-50-42-36-32-28-24-20-4)56-66(64)46-52-76(60(11)12,61(13)14)62(15)16/h53-62H,17-36,39-42,47-50H2,1-16H3
• InChIKey: WOWKVLRQCAVTAY-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.85
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane (CID 15528898) is 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane is CCCCCCCCOc1cc(C#CC#Cc2cc(OCCCCCCCC)c(OCCCCCCCC)cc2C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1OCCCCCCCC.

What is the InChIKey of 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is WOWKVLRQCAVTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H114O4Si2/c1-17-21-25-29-33-39-47-71-67-53-63(65(45-51-75(57(5)6,58(7)8)59(9)10)55-69(67)73-49-41-35-31-27-23-19-3)43-37-38-44-64-54-68(72-48-40-34-30-26-22-18-2)70(74-50-42-36-32-28-24-20-4)56-66(64)46-52-76(60(11)12,61(13)14)62(15)16/h53-62H,17-36,39-42,47-50H2,1-16H3.

What are the key properties of 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane?

2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 1075.85 g/mol, XLogP of 21.19, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 15528898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).