2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole

C59H81B2N3O5 — CID 168854049

About 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 168854049) has the molecular formula C59H81B2N3O5 and a molecular weight of 933.94 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 168854049
• Molecular Formula: C59H81B2N3O5
• Molecular Weight: 933.94 g/mol
• Exact Mass: 933.64
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2N(c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C59H81B2N3O5/c1-14-16-18-20-22-24-38-59(39-25-23-21-19-17-15-2)48-40-45(60-66-55(6,7)56(8,9)67-60)32-36-50(48)64(51-37-33-46(41-49(51)59)61-68-57(10,11)58(12,13)69-61)47-34-28-43(29-35-47)53-63-62-52(65-53)42-26-30-44(31-27-42)54(3,4)5/h26-37,40-41H,14-25,38-39H2,1-13H3
• InChIKey: SSMUFRALEGUZPS-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 79.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.94
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole (CID 168854049) is 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2N(c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole?

The InChIKey is SSMUFRALEGUZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H81B2N3O5/c1-14-16-18-20-22-24-38-59(39-25-23-21-19-17-15-2)48-40-45(60-66-55(6,7)56(8,9)67-60)32-36-50(48)64(51-37-33-46(41-49(51)59)61-68-57(10,11)58(12,13)69-61)47-34-28-43(29-35-47)53-63-62-52(65-53)42-26-30-44(31-27-42)54(3,4)5/h26-37,40-41H,14-25,38-39H2,1-13H3.

What are the key properties of 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole?

2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 933.94 g/mol, XLogP of 14.87, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-[4-[9,9-dioctyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-10-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 168854049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).