9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene

C42H21BN2O2 — CID 153454490

About 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene

9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene (PubChem CID 153454490) has the molecular formula C42H21BN2O2 and a molecular weight of 596.45 g/mol. Its IUPAC name is 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene
• PubChem CID: 153454490
• Molecular Formula: C42H21BN2O2
• Molecular Weight: 596.45 g/mol
• Exact Mass: 596.17
• IUPAC Name: 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene
• SMILES: c1cc2c3c(c1)-n1c4ccc5c6ccccc6oc5c4c4cccc(c41)B3c1cccc3c4cc5c(cc4n-2c13)oc1ccccc15
• InChI: InChI=1S/C42H21BN2O2/c1-4-17-36-22(8-1)25-18-19-31-38(42(25)47-36)26-11-6-13-30-41(26)44(31)32-14-7-15-33-39(32)43(30)29-12-5-10-24-27-20-28-23-9-2-3-16-35(23)46-37(28)21-34(27)45(33)40(24)29/h1-21H
• InChIKey: PCFLIRPWSKFGNS-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	8.82
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 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene?

The IUPAC name of 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene (CID 153454490) is 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene.

What is the SMILES notation for 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene?

The canonical SMILES for 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene is c1cc2c3c(c1)-n1c4ccc5c6ccccc6oc5c4c4cccc(c41)B3c1cccc3c4cc5c(cc4n-2c13)oc1ccccc15.

What is the InChIKey of 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene?

The InChIKey is PCFLIRPWSKFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21BN2O2/c1-4-17-36-22(8-1)25-18-19-31-38(42(25)47-36)26-11-6-13-30-41(26)44(31)32-14-7-15-33-39(32)43(30)29-12-5-10-24-27-20-28-23-9-2-3-16-35(23)46-37(28)21-34(27)45(33)40(24)29/h1-21H.

What are the key properties of 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene?

9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene has a molecular weight of 596.45 g/mol, XLogP of 8.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,30-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.08,16.010,15.021,45.027,39.029,37.031,36.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8(16),10,12,14,17,21(45),22,24,27(39),28,31,33,35,37,40,42,44(46)-henicosaene is sourced from PubChem (CID 153454490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).