N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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

C83H85BN4 — CID 172530542

About N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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 172530542) has the molecular formula C83H85BN4 and a molecular weight of 1149.43 g/mol. Its IUPAC name is N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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: 172530542
• Molecular Formula: C83H85BN4
• Molecular Weight: 1149.43 g/mol
• Exact Mass: 1148.69
• IUPAC Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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(-c4ccc(C(C)(C)C)cc4-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/C83H85BN4/c1-79(2,3)58-28-37-63(38-29-58)86(64-39-30-59(31-40-64)80(4,5)6)67-45-47-71-73(53-67)87(65-41-32-60(33-42-65)81(7,8)9)74-50-57(54-23-19-17-20-24-54)51-75-76(74)84(71)78-77(88(75)66-43-34-61(35-44-66)82(10,11)12)70-49-56(27-48-72(70)85(78)16)68-46-36-62(83(13,14)15)52-69(68)55-25-21-18-22-26-55/h17-53H,1-16H3
• InChIKey: CITSEUDHLJUUGP-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.43
LogP ≤ 5	21.22
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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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 172530542) is N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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(-c4ccc(C(C)(C)C)cc4-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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 CITSEUDHLJUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H85BN4/c1-79(2,3)58-28-37-63(38-29-58)86(64-39-30-59(31-40-64)80(4,5)6)67-45-47-71-73(53-67)87(65-41-32-60(33-42-65)81(7,8)9)74-50-57(54-23-19-17-20-24-54)51-75-76(74)84(71)78-77(88(75)66-43-34-61(35-44-66)82(10,11)12)70-49-56(27-48-72(70)85(78)16)68-46-36-62(83(13,14)15)52-69(68)55-25-21-18-22-26-55/h17-53H,1-16H3.

What are the key properties of N,N,8,14-tetrakis(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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 1149.43 g/mol, XLogP of 21.22, 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)-18-(4-tert-butyl-2-phenylphenyl)-22-methyl-11-phenyl-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 172530542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).