20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene

C46H23B2N3O2 — CID 168776144

About 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene

20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene (PubChem CID 168776144) has the molecular formula C46H23B2N3O2 and a molecular weight of 671.33 g/mol. Its IUPAC name is 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene.

Molecular Properties

• Compound Name: 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene
• PubChem CID: 168776144
• Molecular Formula: C46H23B2N3O2
• Molecular Weight: 671.33 g/mol
• Exact Mass: 671.20
• IUPAC Name: 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene
• SMILES: c1cc2c3c(c1)ccn3B1c3ccc4oc5ccccc5c4c3N3c4c1c-2cc1c4B(c2ccc4oc5ccccc5c4c23)n2ccc3cccc-1c32
• InChI: InChI=1S/C46H23B2N3O2/c1-3-13-34-28(9-1)38-36(52-34)17-15-32-44(38)51-45-33(16-18-37-39(45)29-10-2-4-14-35(29)53-37)48-41-31(27-12-6-8-25-20-22-50(48)43(25)27)23-30-26-11-5-7-24-19-21-49(42(24)26)47(32)40(30)46(41)51/h1-23H
• InChIKey: JTBNTXKYXKEDLL-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 39.38 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.33
LogP ≤ 5	8.76
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 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene?

The IUPAC name of 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene (CID 168776144) is 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene.

What is the SMILES notation for 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene?

The canonical SMILES for 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene is c1cc2c3c(c1)ccn3B1c3ccc4oc5ccccc5c4c3N3c4c1c-2cc1c4B(c2ccc4oc5ccccc5c4c23)n2ccc3cccc-1c32.

What is the InChIKey of 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene?

The InChIKey is JTBNTXKYXKEDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H23B2N3O2/c1-3-13-34-28(9-1)38-36(52-34)17-15-32-44(38)51-45-33(16-18-37-39(45)29-10-2-4-14-35(29)53-37)48-41-31(27-12-6-8-25-20-22-50(48)43(25)27)23-30-26-11-5-7-24-19-21-49(42(24)26)47(32)40(30)46(41)51/h1-23H.

What are the key properties of 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene?

20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene has a molecular weight of 671.33 g/mol, XLogP of 8.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20,38-dioxa-14,29,44-triaza-15,43-diborapentadecacyclo[42.6.1.12,6.17,11.03,43.04,29.05,15.016,28.019,27.021,26.030,42.031,39.032,37.047,51.014,52]tripentaconta-1(50),2,4,6(53),7,9,11(52),12,16(28),17,19(27),21,23,25,30(42),31(39),32,34,36,40,45,47(51),48-tricosaene is sourced from PubChem (CID 168776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).