16-(3,5-diphenylphenyl)-14-methyl-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

C62H39BN2 — CID 166527899

About 16-(3,5-diphenylphenyl)-14-methyl-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

16-(3,5-diphenylphenyl)-14-methyl-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 166527899) has the molecular formula C62H39BN2 and a molecular weight of 822.82 g/mol. Its IUPAC name is 16-(3,5-diphenylphenyl)-14-methyl-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: 16-(3,5-diphenylphenyl)-14-methyl-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: 166527899
• Molecular Formula: C62H39BN2
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.32
• IUPAC Name: 16-(3,5-diphenylphenyl)-14-methyl-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: Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc4ccccc4c3-c3cc4c(c5c6ccccc6n1c35)Cc1ccccc1-4)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C62H39BN2/c1-37-51-32-41-21-9-8-20-40(41)28-46(51)34-55-61(37)64(47-30-44(38-16-4-2-5-17-38)29-45(31-47)39-18-6-3-7-19-39)57-35-43-23-11-13-25-49(43)58-54-36-52-48-24-12-10-22-42(48)33-53(52)59-50-26-14-15-27-56(50)65(62(54)59)63(55)60(57)58/h2-32,34-36H,33H2,1H3
• InChIKey: URKVNKWXJWKIOE-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-diphenylphenyl)-14-methyl-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 16-(3,5-diphenylphenyl)-14-methyl-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 166527899) is 16-(3,5-diphenylphenyl)-14-methyl-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 16-(3,5-diphenylphenyl)-14-methyl-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 16-(3,5-diphenylphenyl)-14-methyl-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 Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc4ccccc4c3-c3cc4c(c5c6ccccc6n1c35)Cc1ccccc1-4)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 16-(3,5-diphenylphenyl)-14-methyl-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 URKVNKWXJWKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39BN2/c1-37-51-32-41-21-9-8-20-40(41)28-46(51)34-55-61(37)64(47-30-44(38-16-4-2-5-17-38)29-45(31-47)39-18-6-3-7-19-39)57-35-43-23-11-13-25-49(43)58-54-36-52-48-24-12-10-22-42(48)33-53(52)59-50-26-14-15-27-56(50)65(62(54)59)63(55)60(57)58/h2-32,34-36H,33H2,1H3.

What are the key properties of 16-(3,5-diphenylphenyl)-14-methyl-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?

16-(3,5-diphenylphenyl)-14-methyl-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 822.82 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-diphenylphenyl)-14-methyl-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 166527899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).