11-tert-butyl-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

C62H57BN4 — CID 168754052

About 11-tert-butyl-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

11-tert-butyl-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 168754052) has the molecular formula C62H57BN4 and a molecular weight of 868.98 g/mol. Its IUPAC name is 11-tert-butyl-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: 11-tert-butyl-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: 168754052
• Molecular Formula: C62H57BN4
• Molecular Weight: 868.98 g/mol
• Exact Mass: 868.47
• IUPAC Name: 11-tert-butyl-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)c2cc(C(C)(C)C)cc4c2B3c2c(c3c(n2-c2ccccc2)CCCC3)N4c2ccccc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C62H57BN4/c1-61(2,3)43-33-35-48(36-34-43)64(53-32-20-22-42-21-16-17-29-50(42)53)49-37-38-52-55(41-49)65(45-23-10-7-11-24-45)56-39-44(62(4,5)6)40-57-58(56)63(52)60-59(66(57)46-25-12-8-13-26-46)51-30-18-19-31-54(51)67(60)47-27-14-9-15-28-47/h7-17,20-29,32-41H,18-19,30-31H2,1-6H3
• InChIKey: MCHGFMVAIFZEMG-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.98
LogP ≤ 5	14.66
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 11-tert-butyl-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 11-tert-butyl-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 168754052) is 11-tert-butyl-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 11-tert-butyl-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 11-tert-butyl-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)c2cc(C(C)(C)C)cc4c2B3c2c(c3c(n2-c2ccccc2)CCCC3)N4c2ccccc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 11-tert-butyl-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 MCHGFMVAIFZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57BN4/c1-61(2,3)43-33-35-48(36-34-43)64(53-32-20-22-42-21-16-17-29-50(42)53)49-37-38-52-55(41-49)65(45-23-10-7-11-24-45)56-39-44(62(4,5)6)40-57-58(56)63(52)60-59(66(57)46-25-12-8-13-26-46)51-30-18-19-31-54(51)67(60)47-27-14-9-15-28-47/h7-17,20-29,32-41H,18-19,30-31H2,1-6H3.

What are the key properties of 11-tert-butyl-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?

11-tert-butyl-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 868.98 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-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 168754052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).