5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene

C70H55BN2O — CID 166084749

About 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene

5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene (PubChem CID 166084749) has the molecular formula C70H55BN2O and a molecular weight of 951.04 g/mol. Its IUPAC name is 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene.

Molecular Properties

• Compound Name: 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene
• PubChem CID: 166084749
• Molecular Formula: C70H55BN2O
• Molecular Weight: 951.04 g/mol
• Exact Mass: 950.44
• IUPAC Name: 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H55BN2O/c1-69(2,3)45-36-46(70(4,5)6)38-47(37-45)72-61-41-56-54(34-43-23-11-8-12-24-43)50-28-16-15-27-49(50)53(33-42-21-9-7-10-22-42)55(56)40-59(61)71-66-62(72)35-44-25-13-14-26-48(44)64(66)58-39-57-51-29-18-20-32-63(51)74-68(57)65-52-30-17-19-31-60(52)73(71)67(58)65/h7-32,35-41H,33-34H2,1-6H3
• InChIKey: HBRBBOVHUOQWFG-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.04
LogP ≤ 5	17.35
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 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene?

The IUPAC name of 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene (CID 166084749) is 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene.

What is the SMILES notation for 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene?

The canonical SMILES for 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene is CC(C)(C)c1cc(N2c3cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene?

The InChIKey is HBRBBOVHUOQWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55BN2O/c1-69(2,3)45-36-46(70(4,5)6)38-47(37-45)72-61-41-56-54(34-43-23-11-8-12-24-43)50-28-16-15-27-49(50)53(33-42-21-9-7-10-22-42)55(56)40-59(61)71-66-62(72)35-44-25-13-14-26-48(44)64(66)58-39-57-51-29-18-20-32-63(51)74-68(57)65-52-30-17-19-31-60(52)73(71)67(58)65/h7-32,35-41H,33-34H2,1-6H3.

What are the key properties of 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene?

5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene has a molecular weight of 951.04 g/mol, XLogP of 17.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene is sourced from PubChem (CID 166084749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).