18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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

C69H70BN3O — CID 167392704

About 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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

18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 167392704) has the molecular formula C69H70BN3O and a molecular weight of 971.17 g/mol. Its IUPAC name is 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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: 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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: 167392704
• Molecular Formula: C69H70BN3O
• Molecular Weight: 971.17 g/mol
• Exact Mass: 970.58
• IUPAC Name: 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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(c1ccc4c(oc5ccccc54)c1C(C)(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C69H70BN3O/c1-43-37-59-63-60(38-43)73(56-32-29-49-48-25-19-20-26-61(48)74-64(49)62(56)65(2,3)4)57-40-47(71(44-21-15-13-16-22-44)45-23-17-14-18-24-45)28-31-54(57)70(63)55-41-52-53(69(11,12)36-35-68(52,9)10)42-58(55)72(59)46-27-30-50-51(39-46)67(7,8)34-33-66(50,5)6/h13-32,37-42H,33-36H2,1-12H3/i1D3
• InChIKey: DHOOELLKXGHUIK-FIBGUPNXSA-N
• XLogP: 17.44
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.17
LogP ≤ 5	17.44
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 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 167392704) is 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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(c1ccc4c(oc5ccccc54)c1C(C)(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 DHOOELLKXGHUIK-FIBGUPNXSA-N. The full InChI is InChI=1S/C69H70BN3O/c1-43-37-59-63-60(38-43)73(56-32-29-49-48-25-19-20-26-61(48)74-64(49)62(56)65(2,3)4)57-40-47(71(44-21-15-13-16-22-44)45-23-17-14-18-24-45)28-31-54(57)70(63)55-41-52-53(69(11,12)36-35-68(52,9)10)42-58(55)72(59)46-27-30-50-51(39-46)67(7,8)34-33-66(50,5)6/h13-32,37-42H,33-36H2,1-12H3/i1D3.

What are the key properties of 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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?

18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 971.17 g/mol, XLogP of 17.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-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 167392704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).