22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C57H37BN2O4 — CID 171049429

About 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 171049429) has the molecular formula C57H37BN2O4 and a molecular weight of 824.75 g/mol. Its IUPAC name is 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171049429
• Molecular Formula: C57H37BN2O4
• Molecular Weight: 824.75 g/mol
• Exact Mass: 824.28
• IUPAC Name: 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)oc3ccccc35)ccc1N2c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1)OCCO4
• InChI: InChI=1S/C57H37BN2O4/c1-34-27-49-57-50(28-34)60(39-9-3-2-4-10-39)48-33-56-55(61-25-26-62-56)32-46(48)58(57)45-29-36(38-18-23-44-42-12-6-8-14-52(42)64-54(44)31-38)19-24-47(45)59(49)40-20-15-35(16-21-40)37-17-22-43-41-11-5-7-13-51(41)63-53(43)30-37/h2-24,27-33H,25-26H2,1H3
• InChIKey: GWOJPQKQMQHMBJ-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.75
LogP ≤ 5	12.98
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 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 171049429) is 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)oc3ccccc35)ccc1N2c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1)OCCO4.

What is the InChIKey of 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is GWOJPQKQMQHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37BN2O4/c1-34-27-49-57-50(28-34)60(39-9-3-2-4-10-39)48-33-56-55(61-25-26-62-56)32-46(48)58(57)45-29-36(38-18-23-44-42-12-6-8-14-52(42)64-54(44)31-38)19-24-47(45)59(49)40-20-15-35(16-21-40)37-17-22-43-41-11-5-7-13-51(41)63-53(43)30-37/h2-24,27-33H,25-26H2,1H3.

What are the key properties of 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 824.75 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-dibenzofuran-3-yl-18-(4-dibenzofuran-3-ylphenyl)-15-methyl-12-phenyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171049429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).