N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine

C73H78BN3O — CID 167393541

About N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine (PubChem CID 167393541) has the molecular formula C73H78BN3O and a molecular weight of 1027.28 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine
• PubChem CID: 167393541
• Molecular Formula: C73H78BN3O
• Molecular Weight: 1027.28 g/mol
• Exact Mass: 1026.64
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C73H78BN3O/c1-45-39-63-66-64(40-45)77(60-21-18-20-53-52-19-16-17-22-65(52)78-67(53)60)61-42-51(75(48-27-23-46(24-28-48)68(2,3)4)49-29-25-47(26-30-49)69(5,6)7)32-34-58(61)74(66)59-43-56-57(73(14,15)38-37-72(56,12)13)44-62(59)76(63)50-31-33-54-55(41-50)71(10,11)36-35-70(54,8)9/h16-34,39-44H,35-38H2,1-15H3/i1D3
• InChIKey: QNTLXACWPKIUFP-FIBGUPNXSA-N
• XLogP: 18.74
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.28
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine (CID 167393541) is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine?

The InChIKey is QNTLXACWPKIUFP-FIBGUPNXSA-N. The full InChI is InChI=1S/C73H78BN3O/c1-45-39-63-66-64(40-45)77(60-21-18-20-53-52-19-16-17-22-65(52)78-67(53)60)61-42-51(75(48-27-23-46(24-28-48)68(2,3)4)49-29-25-47(26-30-49)69(5,6)7)32-34-58(61)74(66)59-43-56-57(73(14,15)38-37-72(56,12)13)44-62(59)76(63)50-31-33-54-55(41-50)71(10,11)36-35-70(54,8)9/h16-34,39-44H,35-38H2,1-15H3/i1D3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine?

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine has a molecular weight of 1027.28 g/mol, XLogP of 18.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-5,5,8,8-tetramethyl-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-nonaen-21-amine is sourced from PubChem (CID 167393541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).