4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 167392324

About 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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

4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 167392324) has the molecular formula C59H73BN2 and a molecular weight of 824.08 g/mol. Its IUPAC name is 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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: 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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: 167392324
• Molecular Formula: C59H73BN2
• Molecular Weight: 824.08 g/mol
• Exact Mass: 823.61
• IUPAC Name: 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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(c1ccc4c(c1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C59H73BN2/c1-34-25-49-52-50(26-34)62(47-30-41-39(27-35(47)2)54(7,8)23-24-55(41,9)10)46-21-19-37(53(4,5)6)28-43(46)60(52)44-29-40-42(58(15,16)32-57(40,13)14)31-48(44)61(49)45-22-20-38-51(36(45)3)59(17,18)33-56(38,11)12/h19-22,25-31H,23-24,32-33H2,1-18H3/i1D3
• InChIKey: XBNHVZJJZCWPIW-FIBGUPNXSA-N
• XLogP: 14.26
• 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	14.26
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 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 167392324) is 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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(c1ccc4c(c1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 XBNHVZJJZCWPIW-FIBGUPNXSA-N. The full InChI is InChI=1S/C59H73BN2/c1-34-25-49-52-50(26-34)62(47-30-41-39(27-35(47)2)54(7,8)23-24-55(41,9)10)46-21-19-37(53(4,5)6)28-43(46)60(52)44-29-40-42(58(15,16)32-57(40,13)14)31-48(44)61(49)45-22-20-38-51(36(45)3)59(17,18)33-56(38,11)12/h19-22,25-31H,23-24,32-33H2,1-18H3/i1D3.

What are the key properties of 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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?

4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 14.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,4-pentamethyl-2H-inden-5-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 167392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).