N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine

C64H55BN4 — CID 171448565

About N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine (PubChem CID 171448565) has the molecular formula C64H55BN4 and a molecular weight of 890.98 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine
• PubChem CID: 171448565
• Molecular Formula: C64H55BN4
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.45
• IUPAC Name: N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2nc3ccccn3c2C4(c2ccccc2)c2ccccc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C64H55BN4/c1-62(2,3)45-33-36-50(37-34-45)68(55-40-35-48(63(4,5)6)42-52(55)44-22-11-7-12-23-44)51-38-39-54-57(43-51)69(49-28-17-10-18-29-49)56-31-21-30-53-59(56)65(54)61-60(67-41-20-19-32-58(67)66-61)64(53,46-24-13-8-14-25-46)47-26-15-9-16-27-47/h7-43H,1-6H3
• InChIKey: VJUIFEHYVBZMEK-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 23.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.98
LogP ≤ 5	14.06
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-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine (CID 171448565) is N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2nc3ccccn3c2C4(c2ccccc2)c2ccccc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine?

The InChIKey is VJUIFEHYVBZMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55BN4/c1-62(2,3)45-33-36-50(37-34-45)68(55-40-35-48(63(4,5)6)42-52(55)44-22-11-7-12-23-44)51-38-39-54-57(43-51)69(49-28-17-10-18-29-49)56-31-21-30-53-59(56)65(54)61-60(67-41-20-19-32-58(67)66-61)64(53,46-24-13-8-14-25-46)47-26-15-9-16-27-47/h7-43H,1-6H3.

What are the key properties of N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine?

N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine has a molecular weight of 890.98 g/mol, XLogP of 14.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-8,14,14-triphenyl-8,16,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),17,19,21-decaen-5-amine is sourced from PubChem (CID 171448565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).