12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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

C57H47BN2O — CID 163913001

About 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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

12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 163913001) has the molecular formula C57H47BN2O and a molecular weight of 786.83 g/mol. Its IUPAC name is 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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: 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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: 163913001
• Molecular Formula: C57H47BN2O
• Molecular Weight: 786.83 g/mol
• Exact Mass: 786.38
• IUPAC Name: 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H47BN2O/c1-36-31-50-55-51(32-36)60(48-20-14-22-53-54(48)42-19-12-13-21-52(42)61-53)49-35-44-43(56(2,3)29-30-57(44,4)5)34-46(49)58(55)45-33-40(38-17-10-7-11-18-38)25-28-47(45)59(50)41-26-23-39(24-27-41)37-15-8-6-9-16-37/h6-28,31-35H,29-30H2,1-5H3
• InChIKey: QTUUKRNRCZXNOG-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.83
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 163913001) is 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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(c1cccc4oc5ccccc5c14)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 QTUUKRNRCZXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47BN2O/c1-36-31-50-55-51(32-36)60(48-20-14-22-53-54(48)42-19-12-13-21-52(42)61-53)49-35-44-43(56(2,3)29-30-57(44,4)5)34-46(49)58(55)45-33-40(38-17-10-7-11-18-38)25-28-47(45)59(50)41-26-23-39(24-27-41)37-15-8-6-9-16-37/h6-28,31-35H,29-30H2,1-5H3.

What are the key properties of 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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?

12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 786.83 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-22-phenyl-18-(4-phenylphenyl)-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 163913001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).