25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene

C43H21B2F3N2O2 — CID 155650162

About 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene

25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene (PubChem CID 155650162) has the molecular formula C43H21B2F3N2O2 and a molecular weight of 676.27 g/mol. Its IUPAC name is 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
• PubChem CID: 155650162
• Molecular Formula: C43H21B2F3N2O2
• Molecular Weight: 676.27 g/mol
• Exact Mass: 676.17
• IUPAC Name: 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
• SMILES: FC(F)(F)c1c2c(cc3c1Oc1cccc4c1B3c1cccc3c5ccccc5n-4c13)B1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2
• InChI: InChI=1S/C43H21B2F3N2O2/c46-43(47,48)36-41-28(44-26-13-5-11-24-22-9-1-3-15-30(22)49(39(24)26)32-17-7-19-34(51-41)37(32)44)21-29-42(36)52-35-20-8-18-33-38(35)45(29)27-14-6-12-25-23-10-2-4-16-31(23)50(33)40(25)27/h1-21H
• InChIKey: BMKJENYZNQHHON-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.27
LogP ≤ 5	6.77
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 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The IUPAC name of 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene (CID 155650162) is 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene.

What is the SMILES notation for 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The canonical SMILES for 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene is FC(F)(F)c1c2c(cc3c1Oc1cccc4c1B3c1cccc3c5ccccc5n-4c13)B1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2.

What is the InChIKey of 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The InChIKey is BMKJENYZNQHHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21B2F3N2O2/c46-43(47,48)36-41-28(44-26-13-5-11-24-22-9-1-3-15-30(22)49(39(24)26)32-17-7-19-34(51-41)37(32)44)21-29-42(36)52-35-20-8-18-33-38(35)45(29)27-14-6-12-25-23-10-2-4-16-31(23)50(33)40(25)27/h1-21H.

What are the key properties of 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene has a molecular weight of 676.27 g/mol, XLogP of 6.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(trifluoromethyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene is sourced from PubChem (CID 155650162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).