18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C76H85BN2 — CID 167394863

About 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167394863) has the molecular formula C76H85BN2 and a molecular weight of 1040.36 g/mol. Its IUPAC name is 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 167394863
• Molecular Formula: C76H85BN2
• Molecular Weight: 1040.36 g/mol
• Exact Mass: 1039.70
• IUPAC Name: 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-c1ccc(-c4ccc(C(C)(C)C)cc4)cc1)c1cc(C(C)(C)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C76H85BN2/c1-48-41-67-69-68(42-48)79(64-36-32-54(71(5,6)7)43-57(64)51-25-23-49(24-26-51)50-27-29-52(30-28-50)70(2,3)4)65-44-55(76(16,17)53-21-19-18-20-22-53)31-35-62(65)77(69)63-46-60-61(75(14,15)40-39-74(60,12)13)47-66(63)78(67)56-33-34-58-59(45-56)73(10,11)38-37-72(58,8)9/h18-36,41-47H,37-40H2,1-17H3/i1D3
• InChIKey: AUGIRAWDZRVBGZ-FIBGUPNXSA-N
• XLogP: 19.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.36
LogP ≤ 5	19.03
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 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167394863) is 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-c1ccc(-c4ccc(C(C)(C)C)cc4)cc1)c1cc(C(C)(C)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 AUGIRAWDZRVBGZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C76H85BN2/c1-48-41-67-69-68(42-48)79(64-36-32-54(71(5,6)7)43-57(64)51-25-23-49(24-26-51)50-27-29-52(30-28-50)70(2,3)4)65-44-55(76(16,17)53-21-19-18-20-22-53)31-35-62(65)77(69)63-46-60-61(75(14,15)40-39-74(60,12)13)47-66(63)78(67)56-33-34-58-59(45-56)73(10,11)38-37-72(58,8)9/h18-36,41-47H,37-40H2,1-17H3/i1D3.

What are the key properties of 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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?

18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 1040.36 g/mol, XLogP of 19.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-5,5,8,8-tetramethyl-21-(2-phenylpropan-2-yl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167394863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).