11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C60H65BN2O — CID 167390824

About 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167390824) has the molecular formula C60H65BN2O and a molecular weight of 844.02 g/mol. Its IUPAC name is 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167390824
• Molecular Formula: C60H65BN2O
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.54
• IUPAC Name: 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C60H65BN2O/c1-35-26-50-54-51(27-35)63(37-18-20-39-38-16-14-15-17-52(38)64-53(39)29-37)49-33-45-43(59(10,11)34-60(45,12)13)31-47(49)61(54)46-30-42-44(58(8,9)25-24-57(42,6)7)32-48(46)62(50)36-19-21-40-41(28-36)56(4,5)23-22-55(40,2)3/h14-21,26-33H,22-25,34H2,1-13H3/i1D3
• InChIKey: JOBCUIJZNKSYOV-FIBGUPNXSA-N
• XLogP: 14.63
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	14.63
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 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167390824) is 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is JOBCUIJZNKSYOV-FIBGUPNXSA-N. The full InChI is InChI=1S/C60H65BN2O/c1-35-26-50-54-51(27-35)63(37-18-20-39-38-16-14-15-17-52(38)64-53(39)29-37)49-33-45-43(59(10,11)34-60(45,12)13)31-47(49)61(54)46-30-42-44(58(8,9)25-24-57(42,6)7)32-48(46)62(50)36-19-21-40-41(28-36)56(4,5)23-22-55(40,2)3/h14-21,26-33H,22-25,34H2,1-13H3/i1D3.

What are the key properties of 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 844.02 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-3-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trideuteriomethyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167390824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).