2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

C106H182N4O8 — CID 102441025

About 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 102441025) has the molecular formula C106H182N4O8 and a molecular weight of 1640.64 g/mol. Its IUPAC name is 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 102441025
• Molecular Formula: C106H182N4O8
• Molecular Weight: 1640.64 g/mol
• Exact Mass: 1639.40
• IUPAC Name: 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(-c4nnc(-c5cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c5)o4)cc3)o2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
• InChI: InChI=1S/C106H182N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-83-111-97-89-95(90-98(112-84-74-68-62-56-50-44-38-32-26-20-14-8-2)101(97)115-87-77-71-65-59-53-47-41-35-29-23-17-11-5)105-109-107-103(117-105)93-79-81-94(82-80-93)104-108-110-106(118-104)96-91-99(113-85-75-69-63-57-51-45-39-33-27-21-15-9-3)102(116-88-78-72-66-60-54-48-42-36-30-24-18-12-6)100(92-96)114-86-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-82,89-92H,7-78,83-88H2,1-6H3
• InChIKey: WARFFQNZEYIANE-UHFFFAOYSA-N
• XLogP: 35.60
• TPSA: 133.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 88
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.64
LogP ≤ 5	35.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 102441025) is 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(-c4nnc(-c5cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c5)o4)cc3)o2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.

What is the InChIKey of 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The InChIKey is WARFFQNZEYIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H182N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-83-111-97-89-95(90-98(112-84-74-68-62-56-50-44-38-32-26-20-14-8-2)101(97)115-87-77-71-65-59-53-47-41-35-29-23-17-11-5)105-109-107-103(117-105)93-79-81-94(82-80-93)104-108-110-106(118-104)96-91-99(113-85-75-69-63-57-51-45-39-33-27-21-15-9-3)102(116-88-78-72-66-60-54-48-42-36-30-24-18-12-6)100(92-96)114-86-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-82,89-92H,7-78,83-88H2,1-6H3.

What are the key properties of 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 1640.64 g/mol, XLogP of 35.60, 88 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102441025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).