5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C58H67BN2 — CID 167392606

About 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167392606) has the molecular formula C58H67BN2 and a molecular weight of 806.02 g/mol. Its IUPAC name is 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 167392606
• Molecular Formula: C58H67BN2
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.56
• IUPAC Name: 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4
• InChI: InChI=1S/C58H67BN2/c1-36-26-51-53-52(27-36)61(48-25-23-42(56(8,9)10)32-45(48)37-18-16-19-40(28-37)54(2,3)4)49-30-39-35-58(14,15)34-38(39)29-47(49)59(53)46-24-22-43(57(11,12)13)33-50(46)60(51)44-21-17-20-41(31-44)55(5,6)7/h16-33H,34-35H2,1-15H3/i1D3
• InChIKey: QDAGOLDBFFWATE-FIBGUPNXSA-N
• XLogP: 14.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167392606) is 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4.

What is the InChIKey of 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is QDAGOLDBFFWATE-FIBGUPNXSA-N. The full InChI is InChI=1S/C58H67BN2/c1-36-26-51-53-52(27-36)61(48-25-23-42(56(8,9)10)32-45(48)37-18-16-19-40(28-37)54(2,3)4)49-30-39-35-58(14,15)34-38(39)29-47(49)59(53)46-24-22-43(57(11,12)13)33-50(46)60(51)44-21-17-20-41(31-44)55(5,6)7/h16-33H,34-35H2,1-15H3/i1D3.

What are the key properties of 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 806.02 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167392606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).