13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene

C55H33BN2O2 — CID 174017219

About 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene

13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene (PubChem CID 174017219) has the molecular formula C55H33BN2O2 and a molecular weight of 764.69 g/mol. Its IUPAC name is 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene.

Molecular Properties

• Compound Name: 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene
• PubChem CID: 174017219
• Molecular Formula: C55H33BN2O2
• Molecular Weight: 764.69 g/mol
• Exact Mass: 764.26
• IUPAC Name: 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene
• SMILES: CC1(C)c2ccccc2-c2c1cc1c3c2-c2cccc4c5c6ccccc6ccc5n(c24)B3c2cc3oc4ccccc4c3cc2N1c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C55H33BN2O2/c1-55(2)40-19-8-5-16-35(40)51-41(55)28-45-53-52(51)37-18-11-17-36-50-32-13-4-3-12-30(32)22-24-43(50)58(54(36)37)56(53)42-29-49-39(34-15-7-10-21-47(34)60-49)27-44(42)57(45)31-23-25-48-38(26-31)33-14-6-9-20-46(33)59-48/h3-29H,1-2H3
• InChIKey: VVAMPJUKLCCJTI-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.69
LogP ≤ 5	13.47
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 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene?

The IUPAC name of 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene (CID 174017219) is 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene.

What is the SMILES notation for 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene?

The canonical SMILES for 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene is CC1(C)c2ccccc2-c2c1cc1c3c2-c2cccc4c5c6ccccc6ccc5n(c24)B3c2cc3oc4ccccc4c3cc2N1c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene?

The InChIKey is VVAMPJUKLCCJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33BN2O2/c1-55(2)40-19-8-5-16-35(40)51-41(55)28-45-53-52(51)37-18-11-17-36-50-32-13-4-3-12-30(32)22-24-43(50)58(54(36)37)56(53)42-29-49-39(34-15-7-10-21-47(34)60-49)27-44(42)57(45)31-23-25-48-38(26-31)33-14-6-9-20-46(33)59-48/h3-29H,1-2H3.

What are the key properties of 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene?

13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene has a molecular weight of 764.69 g/mol, XLogP of 13.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-dibenzofuran-2-yl-9,9-dimethyl-23-oxa-13,28-diaza-27-boradodecacyclo[25.16.1.128,39.02,10.03,8.012,44.014,26.016,24.017,22.029,38.032,37.043,45]pentatetraconta-1,3,5,7,10,12(44),14,16(24),17,19,21,25,29(38),30,32,34,36,39(45),40,42-icosaene is sourced from PubChem (CID 174017219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).