22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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

C59H59BN2O — CID 174292584

About 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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 174292584) has the molecular formula C59H59BN2O and a molecular weight of 822.95 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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: 174292584
• Molecular Formula: C59H59BN2O
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.47
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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(c1ccc(-c4cccc5oc6ccccc6c45)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C59H59BN2O/c1-36-31-50-55-51(32-36)62(40-24-19-37(20-25-40)42-16-14-18-53-54(42)43-15-12-13-17-52(43)63-53)49-35-45-44(58(8,9)29-30-59(45,10)11)34-47(49)60(55)46-33-39(57(5,6)7)23-28-48(46)61(50)41-26-21-38(22-27-41)56(2,3)4/h12-28,31-35H,29-30H2,1-11H3
• InChIKey: XWEZYPRKDSSINF-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	14.59
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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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 174292584) is 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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(c1ccc(-c4cccc5oc6ccccc6c45)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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 XWEZYPRKDSSINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59BN2O/c1-36-31-50-55-51(32-36)62(40-24-19-37(20-25-40)42-16-14-18-53-54(42)43-15-12-13-17-52(43)63-53)49-35-45-44(58(8,9)29-30-59(45,10)11)34-47(49)60(55)46-33-39(57(5,6)7)23-28-48(46)61(50)41-26-21-38(22-27-41)56(2,3)4/h12-28,31-35H,29-30H2,1-11H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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 822.95 g/mol, XLogP of 14.59, 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-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-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 174292584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).