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

C61H69BN2 — CID 167393758

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

18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 167393758) has the molecular formula C61H69BN2 and a molecular weight of 844.07 g/mol. Its IUPAC name is 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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: 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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: 167393758
• Molecular Formula: C61H69BN2
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.57
• IUPAC Name: 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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(-c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C61H69BN2/c1-37-28-53-55-54(29-37)64(50-34-46-43(30-38(50)2)57(5,6)26-27-59(46,9)10)52-35-47-45(60(11,12)36-61(47,13)14)33-49(52)62(55)48-23-20-40(39-18-16-15-17-19-39)31-51(48)63(53)41-21-22-42-44(32-41)58(7,8)25-24-56(42,3)4/h15-23,28-35H,24-27,36H2,1-14H3/i1D3
• InChIKey: FCZMNVLRSZQARR-FIBGUPNXSA-N
• XLogP: 14.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	14.71
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-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 167393758) is 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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(-c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 FCZMNVLRSZQARR-FIBGUPNXSA-N. The full InChI is InChI=1S/C61H69BN2/c1-37-28-53-55-54(29-37)64(50-34-46-43(30-38(50)2)57(5,6)26-27-59(46,9)10)52-35-47-45(60(11,12)36-61(47,13)14)33-49(52)62(55)48-23-20-40(39-18-16-15-17-19-39)31-51(48)63(53)41-21-22-42-44(32-41)58(7,8)25-24-56(42,3)4/h15-23,28-35H,24-27,36H2,1-14H3/i1D3.

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

18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 844.07 g/mol, XLogP of 14.71, 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-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5-phenyl-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 167393758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).