4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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

C76H57BN4 — CID 169047943

About 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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

4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 169047943) has the molecular formula C76H57BN4 and a molecular weight of 1037.13 g/mol. Its IUPAC name is 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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: 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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: 169047943
• Molecular Formula: C76H57BN4
• Molecular Weight: 1037.13 g/mol
• Exact Mass: 1036.47
• IUPAC Name: 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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(-c2cc3c4c(c2)c2cc(-c5ccccc5)ccc2n4-c2cc(-c4nc(-c5ccccc5)c5ccccc5n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5cc(-c6ccccc6)ccc5n-4c23)cc1
• InChI: InChI=1S/C76H57BN4/c1-75(2,3)56-32-26-48(27-33-56)53-40-61-59-38-51(46-18-10-7-11-19-46)30-36-66(59)80-68-44-55(74-78-65-25-17-16-24-58(65)71(79-74)50-22-14-9-15-23-50)45-69-70(68)77(63(42-53)72(61)80)64-43-54(49-28-34-57(35-29-49)76(4,5)6)41-62-60-39-52(47-20-12-8-13-21-47)31-37-67(60)81(69)73(62)64/h7-45H,1-6H3
• InChIKey: UCTQYJXRDPNFGZ-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.13
LogP ≤ 5	17.56
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-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 169047943) is 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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(-c2cc3c4c(c2)c2cc(-c5ccccc5)ccc2n4-c2cc(-c4nc(-c5ccccc5)c5ccccc5n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5cc(-c6ccccc6)ccc5n-4c23)cc1.

What is the InChIKey of 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 UCTQYJXRDPNFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57BN4/c1-75(2,3)56-32-26-48(27-33-56)53-40-61-59-38-51(46-18-10-7-11-19-46)30-36-66(59)80-68-44-55(74-78-65-25-17-16-24-58(65)71(79-74)50-22-14-9-15-23-50)45-69-70(68)77(63(42-53)72(61)80)64-43-54(49-28-34-57(35-29-49)76(4,5)6)41-62-60-39-52(47-20-12-8-13-21-47)31-37-67(60)81(69)73(62)64/h7-45H,1-6H3.

What are the key properties of 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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?

4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 1037.13 g/mol, XLogP of 17.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-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 169047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).