22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C57H65BN2 — CID 166566601

About 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 166566601) has the molecular formula C57H65BN2 and a molecular weight of 791.99 g/mol. Its IUPAC name is 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 166566601
• Molecular Formula: C57H65BN2
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.54
• IUPAC Name: 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H65BN2/c1-36-29-50-52-51(30-36)60(47-25-23-39(54(5,6)7)32-42(47)37-19-16-15-17-20-37)49-35-44-43(56(11,12)27-28-57(44,13)14)34-46(49)58(52)45-33-40(55(8,9)10)24-26-48(45)59(50)41-22-18-21-38(31-41)53(2,3)4/h15-26,29-35H,27-28H2,1-14H3/i1D3
• InChIKey: NAYUYJVZDJIWDK-FIBGUPNXSA-N
• XLogP: 13.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	13.99
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 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 166566601) is 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is NAYUYJVZDJIWDK-FIBGUPNXSA-N. The full InChI is InChI=1S/C57H65BN2/c1-36-29-50-52-51(30-36)60(47-25-23-39(54(5,6)7)32-42(47)37-19-16-15-17-20-37)49-35-44-43(56(11,12)27-28-57(44,13)14)34-46(49)58(52)45-33-40(55(8,9)10)24-26-48(45)59(50)41-22-18-21-38(31-41)53(2,3)4/h15-26,29-35H,27-28H2,1-14H3/i1D3.

What are the key properties of 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 791.99 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 166566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).