5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene

C66H55BN2O4 — CID 174150749

About 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene

5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene (PubChem CID 174150749) has the molecular formula C66H55BN2O4 and a molecular weight of 950.99 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene.

Molecular Properties

• Compound Name: 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene
• PubChem CID: 174150749
• Molecular Formula: C66H55BN2O4
• Molecular Weight: 950.99 g/mol
• Exact Mass: 950.43
• IUPAC Name: 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene
• SMILES: Cc1cc(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4coc5ccccc45)cc2N3c2cccc(-c3coc4ccccc34)c2)c2c1oc1c2CC(C(C)(C)C)C=C1
• InChI: InChI=1S/C66H55BN2O4/c1-38-28-43(60-32-42-16-9-12-21-56(42)72-60)29-39(2)63(38)69-55-35-45(66(6,7)8)34-54-62(55)67(61-49-33-44(65(3,4)5)25-27-59(49)73-64(61)69)52-26-24-41(51-37-71-58-23-14-11-20-48(51)58)31-53(52)68(54)46-18-15-17-40(30-46)50-36-70-57-22-13-10-19-47(50)57/h9-32,34-37,44H,33H2,1-8H3
• InChIKey: MGXGZGGXOHPZBC-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.99
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene?

The IUPAC name of 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene (CID 174150749) is 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene.

What is the SMILES notation for 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene?

The canonical SMILES for 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene is Cc1cc(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4coc5ccccc45)cc2N3c2cccc(-c3coc4ccccc34)c2)c2c1oc1c2CC(C(C)(C)C)C=C1.

What is the InChIKey of 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene?

The InChIKey is MGXGZGGXOHPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN2O4/c1-38-28-43(60-32-42-16-9-12-21-56(42)72-60)29-39(2)63(38)69-55-35-45(66(6,7)8)34-54-62(55)67(61-49-33-44(65(3,4)5)25-27-59(49)73-64(61)69)52-26-24-41(51-37-71-58-23-14-11-20-48(51)58)31-53(52)68(54)46-18-15-17-40(30-46)50-36-70-57-22-13-10-19-47(50)57/h9-32,34-37,44H,33H2,1-8H3.

What are the key properties of 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene?

5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene has a molecular weight of 950.99 g/mol, XLogP of 16.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-3-yl)phenyl]-11,20-ditert-butyl-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-nonaene is sourced from PubChem (CID 174150749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).