22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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

C63H69BN2 — CID 167391797

About 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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 167391797) has the molecular formula C63H69BN2 and a molecular weight of 868.09 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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: 167391797
• Molecular Formula: C63H69BN2
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.57
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H69BN2/c1-40-34-56-58-57(35-40)66(53-30-26-45(60(5,6)7)36-48(53)43-22-20-42(21-23-43)41-18-16-15-17-19-41)55-39-50-49(62(11,12)32-33-63(50,13)14)38-52(55)64(58)51-37-46(61(8,9)10)27-31-54(51)65(56)47-28-24-44(25-29-47)59(2,3)4/h15-31,34-39H,32-33H2,1-14H3/i1D3
• InChIKey: GRJJNWUDCHTYDX-FIBGUPNXSA-N
• XLogP: 15.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	15.65
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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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 167391797) is 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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 GRJJNWUDCHTYDX-FIBGUPNXSA-N. The full InChI is InChI=1S/C63H69BN2/c1-40-34-56-58-57(35-40)66(53-30-26-45(60(5,6)7)36-48(53)43-22-20-42(21-23-43)41-18-16-15-17-19-41)55-39-50-49(62(11,12)32-33-63(50,13)14)38-52(55)64(58)51-37-46(61(8,9)10)27-31-54(51)65(56)47-28-24-44(25-29-47)59(2,3)4/h15-31,34-39H,32-33H2,1-14H3/i1D3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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 868.09 g/mol, XLogP of 15.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(4-phenylphenyl)phenyl]-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 167391797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).