5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene

C59H73BN2 — CID 167394396

About 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene

5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene (PubChem CID 167394396) has the molecular formula C59H73BN2 and a molecular weight of 824.08 g/mol. Its IUPAC name is 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene
• PubChem CID: 167394396
• Molecular Formula: C59H73BN2
• Molecular Weight: 824.08 g/mol
• Exact Mass: 823.61
• IUPAC Name: 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C59H73BN2/c1-35-26-50-52-51(27-35)62(47-32-43-40(28-36(47)2)55(8,9)24-25-57(43,12)13)49-33-44-42(58(14,15)34-59(44,16)17)31-46(49)60(52)45-21-18-37(53(3,4)5)29-48(45)61(50)38-19-20-39-41(30-38)56(10,11)23-22-54(39,6)7/h18-21,26-33H,22-25,34H2,1-17H3/i1D3
• InChIKey: CMPNRQHDBMLXGG-FIBGUPNXSA-N
• XLogP: 14.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.08
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene?

The IUPAC name of 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene (CID 167394396) is 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene.

What is the SMILES notation for 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene?

The canonical SMILES for 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene?

The InChIKey is CMPNRQHDBMLXGG-FIBGUPNXSA-N. The full InChI is InChI=1S/C59H73BN2/c1-35-26-50-52-51(27-35)62(47-32-43-40(28-36(47)2)55(8,9)24-25-57(43,12)13)49-33-44-42(58(14,15)34-59(44,16)17)31-46(49)60(52)45-21-18-37(53(3,4)5)29-48(45)61(50)38-19-20-39-41(30-38)56(10,11)23-22-54(39,6)7/h18-21,26-33H,22-25,34H2,1-17H3/i1D3.

What are the key properties of 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene?

5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene has a molecular weight of 824.08 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-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-nonaene is sourced from PubChem (CID 167394396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).