5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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

C62H67BN2 — CID 167394935

About 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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 167394935) has the molecular formula C62H67BN2 and a molecular weight of 854.06 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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: 167394935
• Molecular Formula: C62H67BN2
• Molecular Weight: 854.06 g/mol
• Exact Mass: 853.56
• IUPAC Name: 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C62H67BN2/c1-39-31-55-57-56(32-39)65(52-30-28-42(59(5,6)7)34-47(52)46-26-19-18-25-45(46)40-21-16-15-17-22-40)54-37-49-48(61(11,12)38-62(49,13)14)36-51(54)63(57)50-29-27-43(60(8,9)10)35-53(50)64(55)44-24-20-23-41(33-44)58(2,3)4/h15-37H,38H2,1-14H3/i1D3
• InChIKey: ODOKAUWFNHFHEE-FIBGUPNXSA-N
• XLogP: 15.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.06
LogP ≤ 5	15.26
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 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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 167394935) is 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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 ODOKAUWFNHFHEE-FIBGUPNXSA-N. The full InChI is InChI=1S/C62H67BN2/c1-39-31-55-57-56(32-39)65(52-30-28-42(59(5,6)7)34-47(52)46-26-19-18-25-45(46)40-21-16-15-17-22-40)54-37-49-48(61(11,12)38-62(49,13)14)36-51(54)63(57)50-29-27-43(60(8,9)10)35-53(50)64(55)44-24-20-23-41(33-44)58(2,3)4/h15-37H,38H2,1-14H3/i1D3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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 854.06 g/mol, XLogP of 15.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-14-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-18,18,20,20-tetramethyl-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 167394935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).