5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C59H61BN2 — CID 167392151

About 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167392151) has the molecular formula C59H61BN2 and a molecular weight of 808.96 g/mol. Its IUPAC name is 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167392151
• Molecular Formula: C59H61BN2
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.49
• IUPAC Name: 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C59H61BN2/c1-37-29-53-55-54(30-37)62(50-28-25-42(56(3,4)5)32-44(50)40-21-17-14-18-22-40)51-33-43(57(6,7)8)24-26-47(51)60(55)48-34-45-46(59(11,12)36-58(45,9)10)35-52(48)61(53)49-27-23-41(31-38(49)2)39-19-15-13-16-20-39/h13-35H,36H2,1-12H3
• InChIKey: KDYJRDHCBDQFKL-UHFFFAOYSA-N
• XLogP: 14.27
• 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	808.96
LogP ≤ 5	14.27
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-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167392151) is 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC3(C)C.

What is the InChIKey of 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is KDYJRDHCBDQFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61BN2/c1-37-29-53-55-54(30-37)62(50-28-25-42(56(3,4)5)32-44(50)40-21-17-14-18-22-40)51-33-43(57(6,7)8)24-26-47(51)60(55)48-34-45-46(59(11,12)36-58(45,9)10)35-52(48)61(53)49-27-23-41(31-38(49)2)39-19-15-13-16-20-39/h13-35H,36H2,1-12H3.

What are the key properties of 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 808.96 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(2-methyl-4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167392151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).