8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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

C77H86BN3O — CID 167393543

About 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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

8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 167393543) has the molecular formula C77H86BN3O and a molecular weight of 1083.39 g/mol. Its IUPAC name is 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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: 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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: 167393543
• Molecular Formula: C77H86BN3O
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.71
• IUPAC Name: 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C77H86BN3O/c1-46-38-65-69-66(39-46)81(62-43-57-55(40-47(62)2)74(12,13)36-37-75(57,14)15)64-44-58-56(76(16,17)45-77(58,18)19)42-60(64)78(69)59-34-32-52(79(50-28-24-48(25-29-50)71(3,4)5)51-30-26-49(27-31-51)72(6,7)8)41-63(59)80(65)61-35-33-54(73(9,10)11)68-53-22-20-21-23-67(53)82-70(61)68/h20-35,38-44H,36-37,45H2,1-19H3/i1D3
• InChIKey: MDDJQFBSSZWPIN-FIBGUPNXSA-N
• XLogP: 19.96
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	19.96
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 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 167393543) is 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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(c1ccc(C(C)(C)C)c4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 MDDJQFBSSZWPIN-FIBGUPNXSA-N. The full InChI is InChI=1S/C77H86BN3O/c1-46-38-65-69-66(39-46)81(62-43-57-55(40-47(62)2)74(12,13)36-37-75(57,14)15)64-44-58-56(76(16,17)45-77(58,18)19)42-60(64)78(69)59-34-32-52(79(50-28-24-48(25-29-50)71(3,4)5)51-30-26-49(27-31-51)72(6,7)8)41-63(59)80(65)61-35-33-54(73(9,10)11)68-53-22-20-21-23-67(53)82-70(61)68/h20-35,38-44H,36-37,45H2,1-19H3/i1D3.

What are the key properties of 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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?

8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 1083.39 g/mol, XLogP of 19.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butylphenyl)-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 167393543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).