4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

C55H60BF3N2O — CID 163806911

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (PubChem CID 163806911) has the molecular formula C55H60BF3N2O and a molecular weight of 832.90 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• PubChem CID: 163806911
• Molecular Formula: C55H60BF3N2O
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.48
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(F)(F)F)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C55H60BF3N2O/c1-50(2,3)34-19-23-38(24-20-34)60-42-26-22-36(52(7,8)9)30-40(42)56-46-43(60)31-37(55(57,58)59)32-44(46)61(47-45-48(62-49(47)56)54(12,13)28-27-53(45,10)11)41-25-21-35(51(4,5)6)29-39(41)33-17-15-14-16-18-33/h14-26,29-32H,27-28H2,1-13H3
• InChIKey: NJUJTKLWSUDHEN-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (CID 163806911) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(F)(F)F)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The InChIKey is NJUJTKLWSUDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60BF3N2O/c1-50(2,3)34-19-23-38(24-20-34)60-42-26-22-36(52(7,8)9)30-40(42)56-46-43(60)31-37(55(57,58)59)32-44(46)61(47-45-48(62-49(47)56)54(12,13)28-27-53(45,10)11)41-25-21-35(51(4,5)6)29-39(41)33-17-15-14-16-18-33/h14-26,29-32H,27-28H2,1-13H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene has a molecular weight of 832.90 g/mol, XLogP of 14.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-11-(trifluoromethyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is sourced from PubChem (CID 163806911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).