N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C79H77BN4 — CID 172530773

About N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 172530773) has the molecular formula C79H77BN4 and a molecular weight of 1093.32 g/mol. Its IUPAC name is N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 172530773
• Molecular Formula: C79H77BN4
• Molecular Weight: 1093.32 g/mol
• Exact Mass: 1092.62
• IUPAC Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: Cn1c2c(c3cc(-c4ccccc4-c4ccccc4)ccc31)N(c1ccc(C(C)(C)C)cc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C79H77BN4/c1-76(2,3)56-29-37-60(38-30-56)82(61-39-31-57(32-40-61)77(4,5)6)64-45-46-68-70(51-64)83(62-41-33-58(34-42-62)78(7,8)9)71-49-55(52-22-16-14-17-23-52)50-72-73(71)80(68)75-74(84(72)63-43-35-59(36-44-63)79(10,11)12)67-48-54(28-47-69(67)81(75)13)66-27-21-20-26-65(66)53-24-18-15-19-25-53/h14-51H,1-13H3
• InChIKey: ZRYKUUKKFYDQSN-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.32
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 172530773) is N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is Cn1c2c(c3cc(-c4ccccc4-c4ccccc4)ccc31)N(c1ccc(C(C)(C)C)cc1)c1cc(-c3ccccc3)cc3c1B2c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is ZRYKUUKKFYDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H77BN4/c1-76(2,3)56-29-37-60(38-30-56)82(61-39-31-57(32-40-61)77(4,5)6)64-45-46-68-70(51-64)83(62-41-33-58(34-42-62)78(7,8)9)71-49-55(52-22-16-14-17-23-52)50-72-73(71)80(68)75-74(84(72)63-43-35-59(36-44-63)79(10,11)12)67-48-54(28-47-69(67)81(75)13)66-27-21-20-26-65(66)53-24-18-15-19-25-53/h14-51H,1-13H3.

What are the key properties of N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1093.32 g/mol, XLogP of 19.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,14-tetrakis(4-tert-butylphenyl)-22-methyl-11-phenyl-18-(2-phenylphenyl)-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 172530773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).