4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

C78H59BN4 — CID 169047470

About 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (PubChem CID 169047470) has the molecular formula C78H59BN4 and a molecular weight of 1063.17 g/mol. Its IUPAC name is 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• PubChem CID: 169047470
• Molecular Formula: C78H59BN4
• Molecular Weight: 1063.17 g/mol
• Exact Mass: 1062.48
• IUPAC Name: 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)c1c(-c4ccccc4)cc(-c4ccccc4)cc1n3-c1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c1B2c1cc(C(C)(C)C)cc2c4c(-c5ccccc5)cc(-c5ccccc5)cc4n-3c12
• InChI: InChI=1S/C78H59BN4/c1-77(2,3)57-43-61-71-59(50-29-17-9-18-30-50)37-54(48-25-13-7-14-26-48)39-67(71)82-69-41-56(76-80-65(52-33-21-11-22-34-52)47-66(81-76)53-35-23-12-24-36-53)42-70-73(69)79(63(45-57)74(61)82)64-46-58(78(4,5)6)44-62-72-60(51-31-19-10-20-32-51)38-55(49-27-15-8-16-28-49)40-68(72)83(70)75(62)64/h7-47H,1-6H3
• InChIKey: OPDZXMVXZDMMRW-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.17
LogP ≤ 5	18.08
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 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The IUPAC name of 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (CID 169047470) is 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

What is the SMILES notation for 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The canonical SMILES for 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is CC(C)(C)c1cc2c3c(c1)c1c(-c4ccccc4)cc(-c4ccccc4)cc1n3-c1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c1B2c1cc(C(C)(C)C)cc2c4c(-c5ccccc5)cc(-c5ccccc5)cc4n-3c12.

What is the InChIKey of 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The InChIKey is OPDZXMVXZDMMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59BN4/c1-77(2,3)57-43-61-71-59(50-29-17-9-18-30-50)37-54(48-25-13-7-14-26-48)39-67(71)82-69-41-56(76-80-65(52-33-21-11-22-34-52)47-66(81-76)53-35-23-12-24-36-53)42-70-73(69)79(63(45-57)74(61)82)64-46-58(78(4,5)6)44-62-72-60(51-31-19-10-20-32-51)38-55(49-27-15-8-16-28-49)40-68(72)83(70)75(62)64/h7-47H,1-6H3.

What are the key properties of 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene has a molecular weight of 1063.17 g/mol, XLogP of 18.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-ditert-butyl-16-(4,6-diphenylpyrimidin-2-yl)-8,10,22,24-tetraphenyl-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),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).