7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene

C48H26B3N3O2 — CID 158038570

About 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene

7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene (PubChem CID 158038570) has the molecular formula C48H26B3N3O2 and a molecular weight of 709.19 g/mol. Its IUPAC name is 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene.

Molecular Properties

• Compound Name: 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene
• PubChem CID: 158038570
• Molecular Formula: C48H26B3N3O2
• Molecular Weight: 709.19 g/mol
• Exact Mass: 709.23
• IUPAC Name: 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene
• SMILES: c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4N1c2ccccc2N2c4ccccc4B4c5ccccc5Oc5cc-3c1c2c54
• InChI: InChI=1S/C48H26B3N3O2/c1-6-18-34-29(13-1)49-32-16-4-11-23-39(32)55-41-25-27-28-26-42-45-48-46(28)54(51-31-15-3-8-20-36(31)52(34)47(43(27)51)44(41)49)38-22-10-9-21-37(38)53(48)35-19-7-2-14-30(35)50(45)33-17-5-12-24-40(33)56-42/h1-26H
• InChIKey: AFCZDUXNHZONNZ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.19
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene?

The IUPAC name of 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene (CID 158038570) is 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene.

What is the SMILES notation for 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene?

The canonical SMILES for 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene is c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4N1c2ccccc2N2c4ccccc4B4c5ccccc5Oc5cc-3c1c2c54.

What is the InChIKey of 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene?

The InChIKey is AFCZDUXNHZONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26B3N3O2/c1-6-18-34-29(13-1)49-32-16-4-11-23-39(32)55-41-25-27-28-26-42-45-48-46(28)54(51-31-15-3-8-20-36(31)52(34)47(43(27)51)44(41)49)38-22-10-9-21-37(38)53(48)35-19-7-2-14-30(35)50(45)33-17-5-12-24-40(33)56-42/h1-26H.

What are the key properties of 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene?

7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene has a molecular weight of 709.19 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15,17,19,22,24,26,30,32,34,37,39,41,44,46,48,51,53-tetracosaene is sourced from PubChem (CID 158038570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).