22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C57H61BN2O — CID 167392794

About 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167392794) has the molecular formula C57H61BN2O and a molecular weight of 800.94 g/mol. Its IUPAC name is 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167392794
• Molecular Formula: C57H61BN2O
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.49
• IUPAC Name: 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H61BN2O/c1-33-25-48-51-49(26-33)60(45-19-16-18-37-36-17-14-15-20-50(36)61-52(37)45)47-31-40-39(54(6,7)23-24-55(40,8)9)29-43(47)58(51)42-28-35(53(3,4)5)21-22-44(42)59(48)46-30-41-38(27-34(46)2)56(10,11)32-57(41,12)13/h14-22,25-31H,23-24,32H2,1-13H3
• InChIKey: MIYHBLKSNWTPAG-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	13.89
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-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167392794) is 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is MIYHBLKSNWTPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61BN2O/c1-33-25-48-51-49(26-33)60(45-19-16-18-37-36-17-14-15-20-50(36)61-52(37)45)47-31-40-39(54(6,7)23-24-55(40,8)9)29-43(47)58(51)42-28-35(53(3,4)5)21-22-44(42)59(48)46-30-41-38(27-34(46)2)56(10,11)32-57(41,12)13/h14-22,25-31H,23-24,32H2,1-13H3.

What are the key properties of 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 800.94 g/mol, XLogP of 13.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-12-dibenzofuran-4-yl-5,5,8,8,15-pentamethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167392794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).