16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene

C58H47BN2O — CID 170679862

About 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene

16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene (PubChem CID 170679862) has the molecular formula C58H47BN2O and a molecular weight of 798.84 g/mol. Its IUPAC name is 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene.

Molecular Properties

• Compound Name: 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene
• PubChem CID: 170679862
• Molecular Formula: C58H47BN2O
• Molecular Weight: 798.84 g/mol
• Exact Mass: 798.38
• IUPAC Name: 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene
• SMILES: Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc4ccccc4c2-c2cc4oc5ccccc5c4c4c5ccccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C58H47BN2O/c1-32-38-18-11-12-19-39(38)33(2)44-30-48-46(29-43(32)44)59-55-49(60(48)37-27-35(57(3,4)5)26-36(28-37)58(6,7)8)25-34-17-9-10-20-40(34)52(55)45-31-51-53(42-22-14-16-24-50(42)62-51)54-41-21-13-15-23-47(41)61(59)56(45)54/h9-31H,1-8H3
• InChIKey: JCYUORDNBQFDMH-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.84
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene?

The IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene (CID 170679862) is 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene.

What is the SMILES notation for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene?

The canonical SMILES for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene is Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc4ccccc4c2-c2cc4oc5ccccc5c4c4c5ccccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene?

The InChIKey is JCYUORDNBQFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47BN2O/c1-32-38-18-11-12-19-39(38)33(2)44-30-48-46(29-43(32)44)59-55-49(60(48)37-27-35(57(3,4)5)26-36(28-37)58(6,7)8)25-34-17-9-10-20-40(34)52(55)45-31-51-53(42-22-14-16-24-50(42)62-51)54-41-21-13-15-23-47(41)61(59)56(45)54/h9-31H,1-8H3.

What are the key properties of 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene?

16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene has a molecular weight of 798.84 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene is sourced from PubChem (CID 170679862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).