5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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

C64H71BN2 — CID 167392861

About 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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 167392861) has the molecular formula C64H71BN2 and a molecular weight of 882.12 g/mol. Its IUPAC name is 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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: 167392861
• Molecular Formula: C64H71BN2
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.59
• IUPAC Name: 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4
• InChI: InChI=1S/C64H71BN2/c1-40-30-57-59-58(31-40)67(54-29-27-48(62(8,9)10)36-51(54)43-19-16-18-42(32-43)41-22-24-46(25-23-41)60(2,3)4)55-34-45-39-64(14,15)38-44(45)33-53(55)65(59)52-28-26-49(63(11,12)13)37-56(52)66(57)50-21-17-20-47(35-50)61(5,6)7/h16-37H,38-39H2,1-15H3/i1D3
• InChIKey: SIIWELRGNDSAJA-FIBGUPNXSA-N
• XLogP: 15.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	15.73
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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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 167392861) is 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)CC(C)(C)C4.

What is the InChIKey of 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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 SIIWELRGNDSAJA-FIBGUPNXSA-N. The full InChI is InChI=1S/C64H71BN2/c1-40-30-57-59-58(31-40)67(54-29-27-48(62(8,9)10)36-51(54)43-19-16-18-42(32-43)41-22-24-46(25-23-41)60(2,3)4)55-34-45-39-64(14,15)38-44(45)33-53(55)65(59)52-28-26-49(63(11,12)13)37-56(52)66(57)50-21-17-20-47(35-50)61(5,6)7/h16-37H,38-39H2,1-15H3/i1D3.

What are the key properties of 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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 882.12 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-tert-butylphenyl)-19,19-dimethyl-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 167392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).