12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C65H75BN2O — CID 167394457

About 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 167394457) has the molecular formula C65H75BN2O and a molecular weight of 914.16 g/mol. Its IUPAC name is 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 167394457
• Molecular Formula: C65H75BN2O
• Molecular Weight: 914.16 g/mol
• Exact Mass: 913.62
• IUPAC Name: 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H75BN2O/c1-38-31-53-57-54(32-38)68(50-24-23-42(59(2,3)4)56-40-19-17-18-20-55(40)69-58(50)56)52-37-47-45(63(11,12)28-30-65(47,15)16)35-49(52)66(57)48-34-44-46(64(13,14)29-27-62(44,9)10)36-51(48)67(53)39-21-22-41-43(33-39)61(7,8)26-25-60(41,5)6/h17-24,31-37H,25-30H2,1-16H3/i1D3
• InChIKey: YXQCZVHJVZQKEY-FIBGUPNXSA-N
• XLogP: 16.32
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.16
LogP ≤ 5	16.32
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-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 167394457) is 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is YXQCZVHJVZQKEY-FIBGUPNXSA-N. The full InChI is InChI=1S/C65H75BN2O/c1-38-31-53-57-54(32-38)68(50-24-23-42(59(2,3)4)56-40-19-17-18-20-55(40)69-58(50)56)52-37-47-45(63(11,12)28-30-65(47,15)16)35-49(52)66(57)48-34-44-46(64(13,14)29-27-62(44,9)10)36-51(48)67(53)39-21-22-41-43(33-39)61(7,8)26-25-60(41,5)6/h17-24,31-37H,25-30H2,1-16H3/i1D3.

What are the key properties of 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 914.16 g/mol, XLogP of 16.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-tert-butyldibenzofuran-4-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(trideuteriomethyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 167394457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).