4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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

C89H88BN3 — CID 169047998

About 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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

4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 169047998) has the molecular formula C89H88BN3 and a molecular weight of 1210.52 g/mol. Its IUPAC name is 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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: 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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: 169047998
• Molecular Formula: C89H88BN3
• Molecular Weight: 1210.52 g/mol
• Exact Mass: 1209.71
• IUPAC Name: 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2n3-c2cc(-c3cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n3)cc3c2B4c2cc(-c4ccc(C(C)(C)C)cc4)cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C89H88BN3/c1-84(2,3)63-32-22-53(23-33-63)57-30-40-77-69(44-57)71-46-59(55-26-36-65(37-27-55)86(7,8)9)48-73-82(71)92(77)79-50-62(76-21-19-20-75(91-76)61-42-67(88(13,14)15)52-68(43-61)89(16,17)18)51-80-81(79)90(73)74-49-60(56-28-38-66(39-29-56)87(10,11)12)47-72-70-45-58(31-41-78(70)93(80)83(72)74)54-24-34-64(35-25-54)85(4,5)6/h19-52H,1-18H3
• InChIKey: VRHHRINPZGSSFQ-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.52
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 169047998) is 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)cc4c2n3-c2cc(-c3cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n3)cc3c2B4c2cc(-c4ccc(C(C)(C)C)cc4)cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-3c24)cc1.

What is the InChIKey of 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 VRHHRINPZGSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H88BN3/c1-84(2,3)63-32-22-53(23-33-63)57-30-40-77-69(44-57)71-46-59(55-26-36-65(37-27-55)86(7,8)9)48-73-82(71)92(77)79-50-62(76-21-19-20-75(91-76)61-42-67(88(13,14)15)52-68(43-61)89(16,17)18)51-80-81(79)90(73)74-49-60(56-28-38-66(39-29-56)87(10,11)12)47-72-70-45-58(31-41-78(70)93(80)83(72)74)54-24-34-64(35-25-54)85(4,5)6/h19-52H,1-18H3.

What are the key properties of 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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?

4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 1210.52 g/mol, XLogP of 22.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-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 169047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).