17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C53H55BN2O — CID 171430028

About 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171430028) has the molecular formula C53H55BN2O and a molecular weight of 746.85 g/mol. Its IUPAC name is 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171430028
• Molecular Formula: C53H55BN2O
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.44
• IUPAC Name: 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(-c4ccc5ccoc5c4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C53H55BN2O/c1-32-25-46-49-47(26-32)56(50-33(2)27-40(28-34(50)3)53(10,11)12)45-29-36(37-14-13-35-23-24-57-48(35)30-37)15-21-42(45)54(49)43-31-39(52(7,8)9)18-22-44(43)55(46)41-19-16-38(17-20-41)51(4,5)6/h13-31H,1-12H3
• InChIKey: OYBMKQGZYGKPPO-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	13.00
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 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171430028) is 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc(-c4ccc5ccoc5c4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is OYBMKQGZYGKPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55BN2O/c1-32-25-46-49-47(26-32)56(50-33(2)27-40(28-34(50)3)53(10,11)12)45-29-36(37-14-13-35-23-24-57-48(35)30-37)15-21-42(45)54(49)43-31-39(52(7,8)9)18-22-44(43)55(46)41-19-16-38(17-20-41)51(4,5)6/h13-31H,1-12H3.

What are the key properties of 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 746.85 g/mol, XLogP of 13.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1-benzofuran-6-yl)-4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171430028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).