4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene

C52H28B2N4 — CID 168775924

About 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene

4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene (PubChem CID 168775924) has the molecular formula C52H28B2N4 and a molecular weight of 730.45 g/mol. Its IUPAC name is 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene.

Molecular Properties

• Compound Name: 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
• PubChem CID: 168775924
• Molecular Formula: C52H28B2N4
• Molecular Weight: 730.45 g/mol
• Exact Mass: 730.25
• IUPAC Name: 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
• SMILES: c1ccc(N2c3cc4ccccc4cc3B3c4c2cc2c5c4-c4c6c(cc7c8cccc9c8n(c47)B5c4c-9cccc4N2c2ccccc2)c2ccccc2n63)cc1
• InChI: InChI=1S/C52H28B2N4/c1-3-15-31(16-4-1)55-41-24-12-20-34-35-21-11-22-36-38-27-37-33-19-9-10-23-40(33)57-51(37)46-45-48-43(28-44(55)49(45)54(47(34)41)58(50(35)36)52(38)46)56(32-17-5-2-6-18-32)42-26-30-14-8-7-13-29(30)25-39(42)53(48)57/h1-28H
• InChIKey: GCQXYCACILUWNN-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.45
LogP ≤ 5	10.20
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 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene?

The IUPAC name of 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene (CID 168775924) is 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene.

What is the SMILES notation for 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene?

The canonical SMILES for 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene is c1ccc(N2c3cc4ccccc4cc3B3c4c2cc2c5c4-c4c6c(cc7c8cccc9c8n(c47)B5c4c-9cccc4N2c2ccccc2)c2ccccc2n63)cc1.

What is the InChIKey of 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene?

The InChIKey is GCQXYCACILUWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28B2N4/c1-3-15-31(16-4-1)55-41-24-12-20-34-35-21-11-22-36-38-27-37-33-19-9-10-23-40(33)57-51(37)46-45-48-43(28-44(55)49(45)54(47(34)41)58(50(35)36)52(38)46)56(32-17-5-2-6-18-32)42-26-30-14-8-7-13-29(30)25-39(42)53(48)57/h1-28H.

What are the key properties of 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene?

4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene has a molecular weight of 730.45 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene is sourced from PubChem (CID 168775924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).