14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene

C62H47BN4 — CID 168799433

About 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene

14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene (PubChem CID 168799433) has the molecular formula C62H47BN4 and a molecular weight of 858.90 g/mol. Its IUPAC name is 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
• PubChem CID: 168799433
• Molecular Formula: C62H47BN4
• Molecular Weight: 858.90 g/mol
• Exact Mass: 858.39
• IUPAC Name: 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccccc1)c1cccc2c1n3-c1cccc3c1B2c1cccc2c4cc5c(cc4n-3c12)c1cc(C(C)(C)C)ccc1n5-c1ccccc1
• InChI: InChI=1S/C62H47BN4/c1-61(2,3)36-26-28-50-42(30-36)46-34-56-44(32-54(46)64(50)38-16-9-7-10-17-38)40-20-13-22-48-59(40)66(56)52-24-15-25-53-58(52)63(48)49-23-14-21-41-45-33-55-47(35-57(45)67(53)60(41)49)43-31-37(62(4,5)6)27-29-51(43)65(55)39-18-11-8-12-19-39/h7-35H,1-6H3
• InChIKey: PABCTENMTOARJN-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.90
LogP ≤ 5	13.81
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 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene?

The IUPAC name of 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene (CID 168799433) is 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene.

What is the SMILES notation for 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene?

The canonical SMILES for 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccccc1)c1cccc2c1n3-c1cccc3c1B2c1cccc2c4cc5c(cc4n-3c12)c1cc(C(C)(C)C)ccc1n5-c1ccccc1.

What is the InChIKey of 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene?

The InChIKey is PABCTENMTOARJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN4/c1-61(2,3)36-26-28-50-42(30-36)46-34-56-44(32-54(46)64(50)38-16-9-7-10-17-38)40-20-13-22-48-59(40)66(56)52-24-15-25-53-58(52)63(48)49-23-14-21-41-45-33-55-47(35-57(45)67(53)60(41)49)43-31-37(62(4,5)6)27-29-51(43)65(55)39-18-11-8-12-19-39/h7-35H,1-6H3.

What are the key properties of 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene?

14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene has a molecular weight of 858.90 g/mol, XLogP of 13.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene is sourced from PubChem (CID 168799433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).