25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene

C58H32B2N4O2 — CID 168775780

About 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene

25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene (PubChem CID 168775780) has the molecular formula C58H32B2N4O2 and a molecular weight of 838.54 g/mol. Its IUPAC name is 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene.

Molecular Properties

• Compound Name: 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene
• PubChem CID: 168775780
• Molecular Formula: C58H32B2N4O2
• Molecular Weight: 838.54 g/mol
• Exact Mass: 838.27
• IUPAC Name: 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene
• SMILES: c1ccc(N2c3c4c(c5c6c3N(c3ccccc3)c3c(ccc7oc8ccccc8c37)B6n3ccc6cccc-5c63)-c3cccc5ccn(c35)B4c3ccc4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C58H32B2N4O2/c1-3-15-35(16-4-1)63-55-41(25-27-45-47(55)37-19-7-9-23-43(37)65-45)59-51-49(39-21-11-13-33-29-31-61(59)53(33)39)50-40-22-12-14-34-30-32-62(54(34)40)60-42-26-28-46-48(38-20-8-10-24-44(38)66-46)56(42)64(36-17-5-2-6-18-36)58(52(50)60)57(51)63/h1-32H
• InChIKey: FKCYNDZHGQAEAQ-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.54
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene?

The IUPAC name of 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene (CID 168775780) is 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene.

What is the SMILES notation for 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene?

The canonical SMILES for 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene is c1ccc(N2c3c4c(c5c6c3N(c3ccccc3)c3c(ccc7oc8ccccc8c37)B6n3ccc6cccc-5c63)-c3cccc5ccn(c35)B4c3ccc4oc5ccccc5c4c32)cc1.

What is the InChIKey of 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene?

The InChIKey is FKCYNDZHGQAEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32B2N4O2/c1-3-15-35(16-4-1)63-55-41(25-27-45-47(55)37-19-7-9-23-43(37)65-45)59-51-49(39-21-11-13-33-29-31-61(59)53(33)39)50-40-22-12-14-34-30-32-62(54(34)40)60-42-26-28-46-48(38-20-8-10-24-44(38)66-46)56(42)64(36-17-5-2-6-18-36)58(52(50)60)57(51)63/h1-32H.

What are the key properties of 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene?

25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene has a molecular weight of 838.54 g/mol, XLogP of 12.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25,28-diphenyl-16,37-dioxa-10,25,28,43-tetraza-11,42-diborapentadecacyclo[25.23.1.12,11.13,7.143,46.012,24.015,23.017,22.029,41.030,38.031,36.042,51.010,54.026,53.050,52]tetrapentaconta-1(51),2(53),3,5,7(54),8,12(24),13,15(23),17,19,21,26,29(41),30(38),31,33,35,39,44,46(52),47,49-tricosaene is sourced from PubChem (CID 168775780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).