1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene

C86H118O4 — CID 102522534

About 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene

1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene (PubChem CID 102522534) has the molecular formula C86H118O4 and a molecular weight of 1215.89 g/mol. Its IUPAC name is 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
• PubChem CID: 102522534
• Molecular Formula: C86H118O4
• Molecular Weight: 1215.89 g/mol
• Exact Mass: 1214.90
• IUPAC Name: 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
• SMILES: CCCCCCCCCCCCOc1cc(C#Cc2ccccc2)c(C#Cc2ccc(C#Cc3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3C#Cc3ccccc3)cc2)cc1OCCCCCCCCCCCC
• InChI: InChI=1S/C86H118O4/c1-5-9-13-17-21-25-29-33-37-47-67-87-83-71-79(63-59-75-51-43-41-44-52-75)81(73-85(83)89-69-49-39-35-31-27-23-19-15-11-7-3)65-61-77-55-57-78(58-56-77)62-66-82-74-86(90-70-50-40-36-32-28-24-20-16-12-8-4)84(72-80(82)64-60-76-53-45-42-46-54-76)88-68-48-38-34-30-26-22-18-14-10-6-2/h41-46,51-58,71-74H,5-40,47-50,67-70H2,1-4H3
• InChIKey: UDAMQHPUCDDJRQ-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.89
LogP ≤ 5	24.48
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene?

The IUPAC name of 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene (CID 102522534) is 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene.

What is the SMILES notation for 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene?

The canonical SMILES for 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene is CCCCCCCCCCCCOc1cc(C#Cc2ccccc2)c(C#Cc2ccc(C#Cc3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3C#Cc3ccccc3)cc2)cc1OCCCCCCCCCCCC.

What is the InChIKey of 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene?

The InChIKey is UDAMQHPUCDDJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H118O4/c1-5-9-13-17-21-25-29-33-37-47-67-87-83-71-79(63-59-75-51-43-41-44-52-75)81(73-85(83)89-69-49-39-35-31-27-23-19-15-11-7-3)65-61-77-55-57-78(58-56-77)62-66-82-74-86(90-70-50-40-36-32-28-24-20-16-12-8-4)84(72-80(82)64-60-76-53-45-42-46-54-76)88-68-48-38-34-30-26-22-18-14-10-6-2/h41-46,51-58,71-74H,5-40,47-50,67-70H2,1-4H3.

What are the key properties of 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene?

1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene has a molecular weight of 1215.89 g/mol, XLogP of 24.48, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 102522534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).