18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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

C59H65BN2 — CID 167392621

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

18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 167392621) has the molecular formula C59H65BN2 and a molecular weight of 816.01 g/mol. Its IUPAC name is 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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: 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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: 167392621
• Molecular Formula: C59H65BN2
• Molecular Weight: 816.01 g/mol
• Exact Mass: 815.54
• IUPAC Name: 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C59H65BN2/c1-35-24-51-53-52(25-35)62(49-30-44-41(26-36(49)2)55(5,6)33-58(44,11)12)50-31-45-43(57(9,10)34-59(45,13)14)29-47(50)60(53)46-27-38(37-18-16-15-17-19-37)20-23-48(46)61(51)39-21-22-40-42(28-39)56(7,8)32-54(40,3)4/h15-31H,32-34H2,1-14H3/i1D3
• InChIKey: WOZDNCXZLYXJKH-FIBGUPNXSA-N
• XLogP: 13.93
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.01
LogP ≤ 5	13.93
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 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 167392621) is 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 WOZDNCXZLYXJKH-FIBGUPNXSA-N. The full InChI is InChI=1S/C59H65BN2/c1-35-24-51-53-52(25-35)62(49-30-44-41(26-36(49)2)55(5,6)33-58(44,11)12)50-31-45-43(57(9,10)34-59(45,13)14)29-47(50)60(53)46-27-38(37-18-16-15-17-19-37)20-23-48(46)61(51)39-21-22-40-42(28-39)56(7,8)32-54(40,3)4/h15-31H,32-34H2,1-14H3/i1D3.

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

18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 816.01 g/mol, XLogP of 13.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18,20,20-tetramethyl-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-4-phenyl-8-(1,1,3,3-tetramethyl-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 167392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).