15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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

C62H65BN2O — CID 174291787

About 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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

15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 174291787) has the molecular formula C62H65BN2O and a molecular weight of 865.03 g/mol. Its IUPAC name is 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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: 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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: 174291787
• Molecular Formula: C62H65BN2O
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.52
• IUPAC Name: 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(-c6ccc7c(c6)oc6ccccc67)cc4)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C62H65BN2O/c1-58(2,3)40-21-26-44(27-22-40)64-51-29-23-41(59(4,5)6)33-49(51)63-50-36-47-48(62(12,13)31-30-61(47,10)11)37-52(50)65(54-35-42(60(7,8)9)34-53(64)57(54)63)43-24-18-38(19-25-43)39-20-28-46-45-16-14-15-17-55(45)66-56(46)32-39/h14-29,32-37H,30-31H2,1-13H3
• InChIKey: OKEHUNZEAGVUSZ-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	15.58
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 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 174291787) is 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(-c6ccc7c(c6)oc6ccccc67)cc4)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 OKEHUNZEAGVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65BN2O/c1-58(2,3)40-21-26-44(27-22-40)64-51-29-23-41(59(4,5)6)33-49(51)63-50-36-47-48(62(12,13)31-30-61(47,10)11)37-52(50)65(54-35-42(60(7,8)9)34-53(64)57(54)63)43-24-18-38(19-25-43)39-20-28-46-45-16-14-15-17-55(45)66-56(46)32-39/h14-29,32-37H,30-31H2,1-13H3.

What are the key properties of 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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?

15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 865.03 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-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 174291787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).