4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

C58H57BN2 — CID 171720820

About 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene

4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 171720820) has the molecular formula C58H57BN2 and a molecular weight of 792.92 g/mol. Its IUPAC name is 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 171720820
• Molecular Formula: C58H57BN2
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.46
• IUPAC Name: 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(C(C)(C)C)cc4c2n3-c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C58H57BN2/c1-55(2,3)38-22-16-34(17-23-38)36-20-26-48-42(28-36)44-30-40(57(7,8)9)32-46-53(44)60(48)50-14-13-15-51-52(50)59(46)47-33-41(58(10,11)12)31-45-43-29-37(21-27-49(43)61(51)54(45)47)35-18-24-39(25-19-35)56(4,5)6/h13-33H,1-12H3
• InChIKey: YETGKYYBWHAOEU-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene (CID 171720820) is 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(C(C)(C)C)cc4c2n3-c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-3c24)cc1.

What is the InChIKey of 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is YETGKYYBWHAOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57BN2/c1-55(2,3)38-22-16-34(17-23-38)36-20-26-48-42(28-36)44-30-40(57(7,8)9)32-46-53(44)60(48)50-14-13-15-51-52(50)59(46)47-33-41(58(10,11)12)31-45-43-29-37(21-27-49(43)61(51)54(45)47)35-18-24-39(25-19-35)56(4,5)6/h13-33H,1-12H3.

What are the key properties of 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene?

4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 792.92 g/mol, XLogP of 13.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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(31),15,17,20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 171720820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).