16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene

C55H32BN3 — CID 174121288

About 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene

16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene (PubChem CID 174121288) has the molecular formula C55H32BN3 and a molecular weight of 745.69 g/mol. Its IUPAC name is 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene
• PubChem CID: 174121288
• Molecular Formula: C55H32BN3
• Molecular Weight: 745.69 g/mol
• Exact Mass: 745.27
• IUPAC Name: 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene
• SMILES: c1ccc(C2c3ccccc3-c3ccc4c5cccc6c5n(c4c32)-c2cccc3c2B6c2cccc4c5cc6c7ccccc7n(-c7ccccc7)c6cc5n-3c24)cc1
• InChI: InChI=1S/C55H32BN3/c1-3-14-32(15-4-1)50-36-20-8-7-18-34(36)37-28-29-40-38-21-11-24-44-54(38)59(55(40)51(37)50)47-27-13-26-46-52(47)56(44)43-23-12-22-39-42-30-41-35-19-9-10-25-45(35)57(33-16-5-2-6-17-33)48(41)31-49(42)58(46)53(39)43/h1-31,50H
• InChIKey: AUFZDVXBOGLFDB-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.69
LogP ≤ 5	11.28
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 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene?

The IUPAC name of 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene (CID 174121288) is 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene.

What is the SMILES notation for 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene?

The canonical SMILES for 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene is c1ccc(C2c3ccccc3-c3ccc4c5cccc6c5n(c4c32)-c2cccc3c2B6c2cccc4c5cc6c7ccccc7n(-c7ccccc7)c6cc5n-3c24)cc1.

What is the InChIKey of 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene?

The InChIKey is AUFZDVXBOGLFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32BN3/c1-3-14-32(15-4-1)50-36-20-8-7-18-34(36)37-28-29-40-38-21-11-24-44-54(38)59(55(40)51(37)50)47-27-13-26-46-52(47)56(44)43-23-12-22-39-42-30-41-35-19-9-10-25-45(35)57(33-16-5-2-6-17-33)48(41)31-49(42)58(46)53(39)43/h1-31,50H.

What are the key properties of 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene?

16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene has a molecular weight of 745.69 g/mol, XLogP of 11.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene is sourced from PubChem (CID 174121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).