12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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

C70H71BN2O — CID 167393383

About 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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

12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 167393383) has the molecular formula C70H71BN2O and a molecular weight of 970.18 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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: 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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: 167393383
• Molecular Formula: C70H71BN2O
• Molecular Weight: 970.18 g/mol
• Exact Mass: 969.58
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3cccc5oc6ccccc6c35)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C70H71BN2O/c1-42-34-60-65-61(35-42)73(57-40-52-50(36-43(57)2)67(6,7)30-32-69(52,10)11)58-37-45(47-23-19-25-63-64(47)48-22-17-18-24-62(48)74-63)26-28-54(58)71(65)55-39-51-53(70(12,13)33-31-68(51,8)9)41-59(55)72(60)56-29-27-46(66(3,4)5)38-49(56)44-20-15-14-16-21-44/h14-29,34-41H,30-33H2,1-13H3/i1D3
• InChIKey: MAEYXXOGMZNXNZ-FIBGUPNXSA-N
• XLogP: 17.61
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.18
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 167393383) is 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3cccc5oc6ccccc6c35)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)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 MAEYXXOGMZNXNZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C70H71BN2O/c1-42-34-60-65-61(35-42)73(57-40-52-50(36-43(57)2)67(6,7)30-32-69(52,10)11)58-37-45(47-23-19-25-63-64(47)48-22-17-18-24-62(48)74-63)26-28-54(58)71(65)55-39-51-53(70(12,13)33-31-68(51,8)9)41-59(55)72(60)56-29-27-46(66(3,4)5)38-49(56)44-20-15-14-16-21-44/h14-29,34-41H,30-33H2,1-13H3/i1D3.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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?

12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 970.18 g/mol, XLogP of 17.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-21-dibenzofuran-1-yl-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-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 167393383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).