N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

C73H78BN3O — CID 167390849

About N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167390849) has the molecular formula C73H78BN3O and a molecular weight of 1027.28 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167390849
• Molecular Formula: C73H78BN3O
• Molecular Weight: 1027.28 g/mol
• Exact Mass: 1026.64
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2oc3ccccc3c2c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C73H78BN3O/c1-44-35-63-67-64(36-44)77(60-41-56-54(37-45(60)2)70(9,10)33-34-71(56,11)12)62-42-57-55(72(13,14)43-73(57,15)16)40-59(62)74(67)58-31-29-51(39-61(58)76(63)50-30-32-66-53(38-50)52-19-17-18-20-65(52)78-66)75(48-25-21-46(22-26-48)68(3,4)5)49-27-23-47(24-28-49)69(6,7)8/h17-32,35-42H,33-34,43H2,1-16H3/i1D3
• InChIKey: SJMMYYQNNLMEQF-FIBGUPNXSA-N
• XLogP: 18.66
• 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	18.66
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)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (CID 167390849) is N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2oc3ccccc3c2c1)C(C)(C)CC4(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The InChIKey is SJMMYYQNNLMEQF-FIBGUPNXSA-N. The full InChI is InChI=1S/C73H78BN3O/c1-44-35-63-67-64(36-44)77(60-41-56-54(37-45(60)2)70(9,10)33-34-71(56,11)12)62-42-57-55(72(13,14)43-73(57,15)16)40-59(62)74(67)58-31-29-51(39-61(58)76(63)50-30-32-66-53(38-50)52-19-17-18-20-65(52)78-66)75(48-25-21-46(22-26-48)68(3,4)5)49-27-23-47(24-28-49)69(6,7)8/h17-32,35-42H,33-34,43H2,1-16H3/i1D3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine has a molecular weight of 1027.28 g/mol, XLogP of 18.66, 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)-8-dibenzofuran-2-yl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167390849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).