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

C118H206N4O8 — CID 102389627

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

2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 102389627) has the molecular formula C118H206N4O8 and a molecular weight of 1808.97 g/mol. Its IUPAC name is 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 102389627
• Molecular Formula: C118H206N4O8
• Molecular Weight: 1808.97 g/mol
• Exact Mass: 1807.58
• IUPAC Name: 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(-c4nnc(-c5cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c5)o4)cc3)o2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C118H206N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-95-123-109-101-107(102-110(124-96-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113(109)127-99-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)117-121-119-115(129-117)105-91-93-106(94-92-105)116-120-122-118(130-116)108-103-111(125-97-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)114(128-100-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)112(104-108)126-98-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-94,101-104H,7-90,95-100H2,1-6H3
• InChIKey: GSVOMNQSTRQSIN-UHFFFAOYSA-N
• XLogP: 40.28
• TPSA: 133.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 100
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.97
LogP ≤ 5	40.28
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-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 102389627) is 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(-c4nnc(-c5cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c5)o4)cc3)o2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.

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

The InChIKey is GSVOMNQSTRQSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H206N4O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-95-123-109-101-107(102-110(124-96-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113(109)127-99-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)117-121-119-115(129-117)105-91-93-106(94-92-105)116-120-122-118(130-116)108-103-111(125-97-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)114(128-100-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)112(104-108)126-98-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-94,101-104H,7-90,95-100H2,1-6H3.

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

2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 1808.97 g/mol, XLogP of 40.28, 100 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102389627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).