N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine

C58H49BN4 — CID 168754067

About N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine

N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine (PubChem CID 168754067) has the molecular formula C58H49BN4 and a molecular weight of 812.87 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine
• PubChem CID: 168754067
• Molecular Formula: C58H49BN4
• Molecular Weight: 812.87 g/mol
• Exact Mass: 812.41
• IUPAC Name: N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2c(c3c(n2-c2ccccc2)CCCC3)N4c2ccccc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C58H49BN4/c1-58(2,3)41-33-35-45(36-34-41)60(50-30-17-20-40-19-13-14-27-47(40)50)46-37-38-49-54(39-46)61(42-21-7-4-8-22-42)52-31-18-32-53-55(52)59(49)57-56(62(53)43-23-9-5-10-24-43)48-28-15-16-29-51(48)63(57)44-25-11-6-12-26-44/h4-14,17-27,30-39H,15-16,28-29H2,1-3H3
• InChIKey: QLJHSNNPBOHBFH-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.87
LogP ≤ 5	13.36
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-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine (CID 168754067) is N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2c(c3c(n2-c2ccccc2)CCCC3)N4c2ccccc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine?

The InChIKey is QLJHSNNPBOHBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN4/c1-58(2,3)41-33-35-45(36-34-41)60(50-30-17-20-40-19-13-14-27-47(40)50)46-37-38-49-54(39-46)61(42-21-7-4-8-22-42)52-31-18-32-53-55(52)59(49)57-56(62(53)43-23-9-5-10-24-43)48-28-15-16-29-51(48)63(57)44-25-11-6-12-26-44/h4-14,17-27,30-39H,15-16,28-29H2,1-3H3.

What are the key properties of N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine?

N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine has a molecular weight of 812.87 g/mol, XLogP of 13.36, 6 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-naphthalen-1-yl-8,14,22-triphenyl-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)-octaen-5-amine is sourced from PubChem (CID 168754067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).