4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C92H89BN4 — CID 169047922

About 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 169047922) has the molecular formula C92H89BN4 and a molecular weight of 1261.56 g/mol. Its IUPAC name is 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 169047922
• Molecular Formula: C92H89BN4
• Molecular Weight: 1261.56 g/mol
• Exact Mass: 1260.72
• IUPAC Name: 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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(-c3nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc5n3)cc3c2B4c2cc(-c4ccc(C(C)(C)C)cc4)cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C92H89BN4/c1-87(2,3)64-33-23-54(24-34-64)58-31-41-78-71(45-58)73-47-60(56-27-37-66(38-28-56)89(7,8)9)49-75-84(73)96(78)80-51-63(86-94-77-22-20-19-21-70(77)83(95-86)62-43-68(91(13,14)15)53-69(44-62)92(16,17)18)52-81-82(80)93(75)76-50-61(57-29-39-67(40-30-57)90(10,11)12)48-74-72-46-59(32-42-79(72)97(81)85(74)76)55-25-35-65(36-26-55)88(4,5)6/h19-53H,1-18H3
• InChIKey: ZMZRYWGOSCWOSM-UHFFFAOYSA-N
• XLogP: 22.75
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.56
LogP ≤ 5	22.75
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 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 169047922) is 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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(-c3nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc5n3)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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is ZMZRYWGOSCWOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H89BN4/c1-87(2,3)64-33-23-54(24-34-64)58-31-41-78-71(45-58)73-47-60(56-27-37-66(38-28-56)89(7,8)9)49-75-84(73)96(78)80-51-63(86-94-77-22-20-19-21-70(77)83(95-86)62-43-68(91(13,14)15)53-69(44-62)92(16,17)18)52-81-82(80)93(75)76-50-61(57-29-39-67(40-30-57)90(10,11)12)48-74-72-46-59(32-42-79(72)97(81)85(74)76)55-25-35-65(36-26-55)88(4,5)6/h19-53H,1-18H3.

What are the key properties of 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(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-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1261.56 g/mol, XLogP of 22.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[4-(3,5-ditert-butylphenyl)quinazolin-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-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).