4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene

C53H67BN2O — CID 167373894

About 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene

4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene (PubChem CID 167373894) has the molecular formula C53H67BN2O and a molecular weight of 758.94 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene
• PubChem CID: 167373894
• Molecular Formula: C53H67BN2O
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.53
• IUPAC Name: 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C53H67BN2O/c1-32-26-41-44-42(27-32)56(37-21-18-33(19-22-37)48(2,3)4)45-43-46(53(16,17)25-24-52(43,14)15)57-47(45)54(44)39-31-34(49(5,6)7)20-23-40(39)55(41)38-29-35(50(8,9)10)28-36(30-38)51(11,12)13/h18-23,26-31H,24-25H2,1-17H3
• InChIKey: QSXLGQCUAGIZIC-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	13.21
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-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The IUPAC name of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene (CID 167373894) is 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene.

What is the SMILES notation for 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The canonical SMILES for 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

The InChIKey is QSXLGQCUAGIZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67BN2O/c1-32-26-41-44-42(27-32)56(37-21-18-33(19-22-37)48(2,3)4)45-43-46(53(16,17)25-24-52(43,14)15)57-47(45)54(44)39-31-34(49(5,6)7)20-23-40(39)55(41)38-29-35(50(8,9)10)28-36(30-38)51(11,12)13/h18-23,26-31H,24-25H2,1-17H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene?

4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene has a molecular weight of 758.94 g/mol, XLogP of 13.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene is sourced from PubChem (CID 167373894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).