12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C64H69BN2 — CID 167392996

About 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167392996) has the molecular formula C64H69BN2 and a molecular weight of 880.10 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167392996
• Molecular Formula: C64H69BN2
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.57
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C64H69BN2/c1-40-32-57-59-58(33-40)67(54-38-49-47(34-41(54)2)61(6,7)28-30-63(49,10)11)55-35-44(42-20-16-14-17-21-42)24-26-51(55)65(59)52-37-48-50(64(12,13)31-29-62(48,8)9)39-56(52)66(57)53-27-25-45(60(3,4)5)36-46(53)43-22-18-15-19-23-43/h14-27,32-39H,28-31H2,1-13H3/i1D3
• InChIKey: NDTQGTRBTHFULK-FIBGUPNXSA-N
• XLogP: 15.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	15.72
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 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167392996) is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is NDTQGTRBTHFULK-FIBGUPNXSA-N. The full InChI is InChI=1S/C64H69BN2/c1-40-32-57-59-58(33-40)67(54-38-49-47(34-41(54)2)61(6,7)28-30-63(49,10)11)55-35-44(42-20-16-14-17-21-42)24-26-51(55)65(59)52-37-48-50(64(12,13)31-29-62(48,8)9)39-56(52)66(57)53-27-25-45(60(3,4)5)36-46(53)43-22-18-15-19-23-43/h14-27,32-39H,28-31H2,1-13H3/i1D3.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 880.10 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-21-phenyl-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167392996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).