26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

C62H38BN3O — CID 176639826

About 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (PubChem CID 176639826) has the molecular formula C62H38BN3O and a molecular weight of 851.82 g/mol. Its IUPAC name is 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene.

Molecular Properties

• Compound Name: 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• PubChem CID: 176639826
• Molecular Formula: C62H38BN3O
• Molecular Weight: 851.82 g/mol
• Exact Mass: 851.31
• IUPAC Name: 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• SMILES: Cc1cccc(C)c1N1c2cc3c(oc4ccccc43)c3c2B(c2c1cc1c4ccccc4n4c5ccccc5c2c14)n1c2ccc(-c4ccccc4)cc2c2cc(-c4ccccc4)cc-3c21
• InChI: InChI=1S/C62H38BN3O/c1-35-16-15-17-36(2)59(35)65-52-33-46-41-22-9-12-25-49(41)64-50-26-13-10-24-43(50)55(61(46)64)57(52)63-58-53(65)34-47-42-23-11-14-27-54(42)67-62(47)56(58)48-32-40(38-20-7-4-8-21-38)31-45-44-30-39(37-18-5-3-6-19-37)28-29-51(44)66(63)60(45)48/h3-34H,1-2H3
• InChIKey: SDOBOUHFNSOOKB-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 25.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.82
LogP ≤ 5	15.21
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 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The IUPAC name of 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (CID 176639826) is 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene.

What is the SMILES notation for 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The canonical SMILES for 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene is Cc1cccc(C)c1N1c2cc3c(oc4ccccc43)c3c2B(c2c1cc1c4ccccc4n4c5ccccc5c2c14)n1c2ccc(-c4ccccc4)cc2c2cc(-c4ccccc4)cc-3c21.

What is the InChIKey of 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

The InChIKey is SDOBOUHFNSOOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38BN3O/c1-35-16-15-17-36(2)59(35)65-52-33-46-41-22-9-12-25-49(41)64-50-26-13-10-24-43(50)55(61(46)64)57(52)63-58-53(65)34-47-42-23-11-14-27-54(42)67-62(47)56(58)48-32-40(38-20-7-4-8-21-38)31-45-44-30-39(37-18-5-3-6-19-37)28-29-51(44)66(63)60(45)48/h3-34H,1-2H3.

What are the key properties of 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene has a molecular weight of 851.82 g/mol, XLogP of 15.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(2,6-dimethylphenyl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene is sourced from PubChem (CID 176639826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).