2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C80H116N2O2 — CID 71764981

About 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 71764981) has the molecular formula C80H116N2O2 and a molecular weight of 1137.82 g/mol. Its IUPAC name is 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• PubChem CID: 71764981
• Molecular Formula: C80H116N2O2
• Molecular Weight: 1137.82 g/mol
• Exact Mass: 1136.90
• IUPAC Name: 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• SMILES: CCCCCCCCCCCCc1ccc(-c2nc3c(-c4ccc(CCCCCCCCCCCC)cc4)c4oc(-c5ccc(CCCCCCCCCCCC)cc5)nc4c(-c4ccc(CCCCCCCCCCCC)cc4)c3o2)cc1
• InChI: InChI=1S/C80H116N2O2/c1-5-9-13-17-21-25-29-33-37-41-45-65-49-57-69(58-50-65)73-75-78(84-79(81-75)71-61-53-67(54-62-71)47-43-39-35-31-27-23-19-15-11-7-3)74(70-59-51-66(52-60-70)46-42-38-34-30-26-22-18-14-10-6-2)76-77(73)83-80(82-76)72-63-55-68(56-64-72)48-44-40-36-32-28-24-20-16-12-8-4/h49-64H,5-48H2,1-4H3
• InChIKey: RZOAFNAKOJGEDN-UHFFFAOYSA-N
• XLogP: 26.49
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.82
LogP ≤ 5	26.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The IUPAC name of 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 71764981) is 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

What is the SMILES notation for 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The canonical SMILES for 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCCCCCCCCCc1ccc(-c2nc3c(-c4ccc(CCCCCCCCCCCC)cc4)c4oc(-c5ccc(CCCCCCCCCCCC)cc5)nc4c(-c4ccc(CCCCCCCCCCCC)cc4)c3o2)cc1.

What is the InChIKey of 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

The InChIKey is RZOAFNAKOJGEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H116N2O2/c1-5-9-13-17-21-25-29-33-37-41-45-65-49-57-69(58-50-65)73-75-78(84-79(81-75)71-61-53-67(54-62-71)47-43-39-35-31-27-23-19-15-11-7-3)74(70-59-51-66(52-60-70)46-42-38-34-30-26-22-18-14-10-6-2)76-77(73)83-80(82-76)72-63-55-68(56-64-72)48-44-40-36-32-28-24-20-16-12-8-4/h49-64H,5-48H2,1-4H3.

What are the key properties of 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole?

2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 1137.82 g/mol, XLogP of 26.49, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 71764981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).