14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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

C64H69BN2 — CID 167394176

About 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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

14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 167394176) has the molecular formula C64H69BN2 and a molecular weight of 880.10 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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: 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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: 167394176
• Molecular Formula: C64H69BN2
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.57
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C64H69BN2/c1-40-31-56-58-57(32-40)67(53-30-26-43(59(2,3)4)33-46(53)41-21-17-15-18-22-41)55-37-50-49(62(9,10)39-63(50,11)12)36-52(55)65(58)51-29-25-44(64(13,14)42-23-19-16-20-24-42)34-54(51)66(56)45-27-28-47-48(35-45)61(7,8)38-60(47,5)6/h15-37H,38-39H2,1-14H3/i1D3
• InChIKey: CVONNILCUMJEOH-FIBGUPNXSA-N
• XLogP: 15.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	15.29
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 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 167394176) is 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)c3ccccc3)cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 CVONNILCUMJEOH-FIBGUPNXSA-N. The full InChI is InChI=1S/C64H69BN2/c1-40-31-56-58-57(32-40)67(53-30-26-43(59(2,3)4)33-46(53)41-21-17-15-18-22-41)55-37-50-49(62(9,10)39-63(50,11)12)36-52(55)65(58)51-29-25-44(64(13,14)42-23-19-16-20-24-42)34-54(51)66(56)45-27-28-47-48(35-45)61(7,8)38-60(47,5)6/h15-37H,38-39H2,1-14H3/i1D3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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?

14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 880.10 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-(2-phenylpropan-2-yl)-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 167394176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).