9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C65H50BN5 — CID 169047467

About 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 169047467) has the molecular formula C65H50BN5 and a molecular weight of 911.96 g/mol. Its IUPAC name is 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 169047467
• Molecular Formula: C65H50BN5
• Molecular Weight: 911.96 g/mol
• Exact Mass: 911.42
• IUPAC Name: 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(-c3ccccc3)cc3c1n2-c1cc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc2c1B3c1cc(-c3ccccc3)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C65H50BN5/c1-64(2,3)46-27-29-54-48(37-46)50-31-43(39-19-11-7-12-20-39)33-52-59(50)70(54)56-35-45(63-68-61(41-23-15-9-16-24-41)67-62(69-63)42-25-17-10-18-26-42)36-57-58(56)66(52)53-34-44(40-21-13-8-14-22-40)32-51-49-38-47(65(4,5)6)28-30-55(49)71(57)60(51)53/h7-38H,1-6H3
• InChIKey: SUDRZGUOFGIJAC-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.96
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 169047467) is 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1cc(-c3ccccc3)cc3c1n2-c1cc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc2c1B3c1cc(-c3ccccc3)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is SUDRZGUOFGIJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50BN5/c1-64(2,3)46-27-29-54-48(37-46)50-31-43(39-19-11-7-12-20-39)33-52-59(50)70(54)56-35-45(63-68-61(41-23-15-9-16-24-41)67-62(69-63)42-25-17-10-18-26-42)36-57-58(56)66(52)53-34-44(40-21-13-8-14-22-40)32-51-49-38-47(65(4,5)6)28-30-55(49)71(57)60(51)53/h7-38H,1-6H3.

What are the key properties of 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 911.96 g/mol, XLogP of 14.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).