4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C56H68N2O4 — CID 101247000

About 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 101247000) has the molecular formula C56H68N2O4 and a molecular weight of 833.17 g/mol. Its IUPAC name is 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• PubChem CID: 101247000
• Molecular Formula: C56H68N2O4
• Molecular Weight: 833.17 g/mol
• Exact Mass: 832.52
• IUPAC Name: 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• SMILES: CCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccccc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccccc4)oc23)cc1
• InChI: InChI=1S/C56H68N2O4/c1-3-5-7-9-11-13-15-17-19-27-41-59-47-37-33-43(34-38-47)49-51-54(62-55(57-51)45-29-23-21-24-30-45)50(52-53(49)61-56(58-52)46-31-25-22-26-32-46)44-35-39-48(40-36-44)60-42-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-40H,3-20,27-28,41-42H2,1-2H3
• InChIKey: QDOJZIZACLTOMS-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 70.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.17
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 101247000) is 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

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

The canonical SMILES for 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is CCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccccc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccccc4)oc23)cc1.

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

The InChIKey is QDOJZIZACLTOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N2O4/c1-3-5-7-9-11-13-15-17-19-27-41-59-47-37-33-43(34-38-47)49-51-54(62-55(57-51)45-29-23-21-24-30-45)50(52-53(49)61-56(58-52)46-31-25-22-26-32-46)44-35-39-48(40-36-44)60-42-28-20-18-16-14-12-10-8-6-4-2/h21-26,29-40H,3-20,27-28,41-42H2,1-2H3.

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

4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 833.17 g/mol, XLogP of 17.24, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 101247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).