5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

C101H106BN5 — CID 169047615

About 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 169047615) has the molecular formula C101H106BN5 and a molecular weight of 1400.81 g/mol. Its IUPAC name is 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169047615
• Molecular Formula: C101H106BN5
• Molecular Weight: 1400.81 g/mol
• Exact Mass: 1399.85
• IUPAC Name: 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc4c2n3-c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)cc3c2B4c2ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc5n-3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C101H106BN5/c1-94(2,3)68-43-63(44-69(55-68)95(4,5)6)61-35-41-82-78(51-61)86-76(65-47-72(98(13,14)15)57-73(48-65)99(16,17)18)37-39-80-89(86)106(82)84-53-67(93-104-91(59-31-27-25-28-32-59)103-92(105-93)60-33-29-26-30-34-60)54-85-88(84)102(80)81-40-38-77(66-49-74(100(19,20)21)58-75(50-66)101(22,23)24)87-79-52-62(36-42-83(79)107(85)90(81)87)64-45-70(96(7,8)9)56-71(46-64)97(10,11)12/h25-58H,1-24H3
• InChIKey: STVBNWKDFHQKJP-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1400.81
LogP ≤ 5	25.26
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 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (CID 169047615) is 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc4c2n3-c2cc(-c3nc(-c5ccccc5)nc(-c5ccccc5)n3)cc3c2B4c2ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc5n-3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is STVBNWKDFHQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H106BN5/c1-94(2,3)68-43-63(44-69(55-68)95(4,5)6)61-35-41-82-78(51-61)86-76(65-47-72(98(13,14)15)57-73(48-65)99(16,17)18)37-39-80-89(86)106(82)84-53-67(93-104-91(59-31-27-25-28-32-59)103-92(105-93)60-33-29-26-30-34-60)54-85-88(84)102(80)81-40-38-77(66-49-74(100(19,20)21)58-75(50-66)101(22,23)24)87-79-52-62(36-42-83(79)107(85)90(81)87)64-45-70(96(7,8)9)56-71(46-64)97(10,11)12/h25-58H,1-24H3.

What are the key properties of 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 1400.81 g/mol, XLogP of 25.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,23,27-tetrakis(3,5-ditert-butylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169047615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).