5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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

C66H67BN2 — CID 167393238

About 5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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 167393238) has the molecular formula C66H67BN2 and a molecular weight of 902.11 g/mol. Its IUPAC name is 5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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: 167393238
• Molecular Formula: C66H67BN2
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.56
• IUPAC Name: 5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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-c1cc(-c4ccccc4)cc(-c4ccccc4)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4
• InChI: InChI=1S/C66H67BN2/c1-42-30-60-62-61(31-42)69(57-29-27-51(64(5,6)7)38-54(57)47-33-45(43-20-15-13-16-21-43)32-46(34-47)44-22-17-14-18-23-44)58-36-49-41-66(11,12)40-48(49)35-56(58)67(62)55-28-26-52(65(8,9)10)39-59(55)68(60)53-25-19-24-50(37-53)63(2,3)4/h13-39H,40-41H2,1-12H3/i1D3
• InChIKey: FKCGZHJCULQCCA-FIBGUPNXSA-N
• XLogP: 16.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	16.10
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-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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 167393238) is 5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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-c1cc(-c4ccccc4)cc(-c4ccccc4)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-(3,5-diphenylphenyl)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 FKCGZHJCULQCCA-FIBGUPNXSA-N. The full InChI is InChI=1S/C66H67BN2/c1-42-30-60-62-61(31-42)69(57-29-27-51(64(5,6)7)38-54(57)47-33-45(43-20-15-13-16-21-43)32-46(34-47)44-22-17-14-18-23-44)58-36-49-41-66(11,12)40-48(49)35-56(58)67(62)55-28-26-52(65(8,9)10)39-59(55)68(60)53-25-19-24-50(37-53)63(2,3)4/h13-39H,40-41H2,1-12H3/i1D3.

What are the key properties of 5-tert-butyl-14-[4-tert-butyl-2-(3,5-diphenylphenyl)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-(3,5-diphenylphenyl)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 902.11 g/mol, XLogP of 16.10, 6 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-(3,5-diphenylphenyl)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 167393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).