22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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

C56H53BN2O — CID 167393197

About 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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

22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 167393197) has the molecular formula C56H53BN2O and a molecular weight of 780.87 g/mol. Its IUPAC name is 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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: 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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: 167393197
• Molecular Formula: C56H53BN2O
• Molecular Weight: 780.87 g/mol
• Exact Mass: 780.43
• IUPAC Name: 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C56H53BN2O/c1-34-28-48-53-49(29-34)59(46-19-15-21-51-52(46)39-18-13-14-20-50(39)60-51)45-25-23-38(54(3,4)5)31-42(45)57(53)43-32-40-41(56(8,9)27-26-55(40,6)7)33-47(43)58(48)44-24-22-37(30-35(44)2)36-16-11-10-12-17-36/h10-25,28-33H,26-27H2,1-9H3
• InChIKey: PUFDVJQJODLURG-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	13.60
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 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 167393197) is 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 PUFDVJQJODLURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53BN2O/c1-34-28-48-53-49(29-34)59(46-19-15-21-51-52(46)39-18-13-14-20-50(39)60-51)45-25-23-38(54(3,4)5)31-42(45)57(53)43-32-40-41(56(8,9)27-26-55(40,6)7)33-47(43)58(48)44-24-22-37(30-35(44)2)36-16-11-10-12-17-36/h10-25,28-33H,26-27H2,1-9H3.

What are the key properties of 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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?

22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 780.87 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(2-methyl-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 167393197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).