5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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

C54H59BN2 — CID 167390774

About 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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 167390774) has the molecular formula C54H59BN2 and a molecular weight of 749.91 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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: 167390774
• Molecular Formula: C54H59BN2
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.50
• IUPAC Name: 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4
• InChI: InChI=1S/C54H59BN2/c1-34-25-48-50-49(26-34)57(45-24-22-39(52(5,6)7)30-42(45)35-17-14-13-15-18-35)46-28-37-33-54(11,12)32-36(37)27-44(46)55(50)43-23-21-40(53(8,9)10)31-47(43)56(48)41-20-16-19-38(29-41)51(2,3)4/h13-31H,32-33H2,1-12H3/i1D3
• InChIKey: MONLWYOOANNSQD-FIBGUPNXSA-N
• XLogP: 12.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	12.76
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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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 167390774) is 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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 MONLWYOOANNSQD-FIBGUPNXSA-N. The full InChI is InChI=1S/C54H59BN2/c1-34-25-48-50-49(26-34)57(45-24-22-39(52(5,6)7)30-42(45)35-17-14-13-15-18-35)46-28-37-33-54(11,12)32-36(37)27-44(46)55(50)43-23-21-40(53(8,9)10)31-47(43)56(48)41-20-16-19-38(29-41)51(2,3)4/h13-31H,32-33H2,1-12H3/i1D3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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 749.91 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-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 167390774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).