26-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

C56H42BN3O — CID 176639808

About 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene

26-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (PubChem CID 176639808) has the molecular formula C56H42BN3O and a molecular weight of 783.78 g/mol. Its IUPAC name is 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(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-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• PubChem CID: 176639808
• Molecular Formula: C56H42BN3O
• Molecular Weight: 783.78 g/mol
• Exact Mass: 783.34
• IUPAC Name: 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2cc2c5ccccc5n5c6ccccc6c3c25)n2c3ccccc3c3cccc-4c32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C56H42BN3O/c1-55(2,3)31-26-32(56(4,5)6)28-33(27-31)58-45-29-40-35-17-7-11-22-42(35)59-43-23-12-9-19-38(43)48(53(40)59)50(45)57-51-46(58)30-41-36-18-10-14-25-47(36)61-54(41)49(51)39-21-15-20-37-34-16-8-13-24-44(34)60(57)52(37)39/h7-30H,1-6H3
• InChIKey: DFLTTXDCWBEXTO-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 25.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.78
LogP ≤ 5	13.86
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-(3,5-ditert-butylphenyl)-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-3,5,7,9(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-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene (CID 176639808) is 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(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-(3,5-ditert-butylphenyl)-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-3,5,7,9(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-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene is CC(C)(C)c1cc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2cc2c5ccccc5n5c6ccccc6c3c25)n2c3ccccc3c3cccc-4c32)cc(C(C)(C)C)c1.

What is the InChIKey of 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(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 DFLTTXDCWBEXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42BN3O/c1-55(2,3)31-26-32(56(4,5)6)28-33(27-31)58-45-29-40-35-17-7-11-22-42(35)59-43-23-12-9-19-38(43)48(53(40)59)50(45)57-51-46(58)30-41-36-18-10-14-25-47(36)61-54(41)49(51)39-21-15-20-37-34-16-8-13-24-44(34)60(57)52(37)39/h7-30H,1-6H3.

What are the key properties of 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene?

26-(3,5-ditert-butylphenyl)-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-3,5,7,9(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 783.78 g/mol, XLogP of 13.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(3,5-ditert-butylphenyl)-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-3,5,7,9(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 176639808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).