5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C59H51BN2O3 — CID 171605028

About 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171605028) has the molecular formula C59H51BN2O3 and a molecular weight of 846.88 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171605028
• Molecular Formula: C59H51BN2O3
• Molecular Weight: 846.88 g/mol
• Exact Mass: 846.40
• IUPAC Name: 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1oc4ccc(C(C)(C)C)cc4c1B3c1ccc(-c3cc4ccccc4o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C59H51BN2O3/c1-34-25-47-55-48(26-34)62(56-35(2)27-42(28-36(56)3)59(7,8)9)57-54(44-33-41(58(4,5)6)22-24-51(44)65-57)60(55)45-23-21-40(53-32-39-16-11-13-20-50(39)64-53)30-46(45)61(47)43-18-14-17-37(29-43)52-31-38-15-10-12-19-49(38)63-52/h10-33H,1-9H3
• InChIKey: GQIZBXCLIDFYEO-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.88
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171605028) is 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1oc4ccc(C(C)(C)C)cc4c1B3c1ccc(-c3cc4ccccc4o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is GQIZBXCLIDFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51BN2O3/c1-34-25-47-55-48(26-34)62(56-35(2)27-42(28-36(56)3)59(7,8)9)57-54(44-33-41(58(4,5)6)22-24-51(44)65-57)60(55)45-23-21-40(53-32-39-16-11-13-20-50(39)64-53)30-46(45)61(47)43-18-14-17-37(29-43)52-31-38-15-10-12-19-49(38)63-52/h10-33H,1-9H3.

What are the key properties of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 846.88 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171605028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).