5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C63H47BN2O4 — CID 171605430

About 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171605430) has the molecular formula C63H47BN2O4 and a molecular weight of 906.89 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 171605430
• Molecular Formula: C63H47BN2O4
• Molecular Weight: 906.89 g/mol
• Exact Mass: 906.36
• IUPAC Name: 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5o4)cc1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1ccc(-c3cc4ccccc4o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C63H47BN2O4/c1-36-26-50-59-51(27-36)66(60-37(2)28-44(29-38(60)3)58-34-42-16-9-12-21-54(42)69-58)61-47-35-45(63(4,5)6)23-25-55(47)70-62(61)64(59)48-24-22-43(57-33-41-15-8-11-20-53(41)68-57)31-49(48)65(50)46-18-13-17-39(30-46)56-32-40-14-7-10-19-52(40)67-56/h7-35H,1-6H3
• InChIKey: ZPEOTQZBMPYLEX-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.89
LogP ≤ 5	15.98
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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171605430) is 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5o4)cc1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1ccc(-c3cc4ccccc4o3)cc1N2c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is ZPEOTQZBMPYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN2O4/c1-36-26-50-59-51(27-36)66(60-37(2)28-44(29-38(60)3)58-34-42-16-9-12-21-54(42)69-58)61-47-35-45(63(4,5)6)23-25-55(47)70-62(61)64(59)48-24-22-43(57-33-41-15-8-11-20-53(41)68-57)31-49(48)65(50)46-18-13-17-39(30-46)56-32-40-14-7-10-19-52(40)67-56/h7-35H,1-6H3.

What are the key properties of 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 906.89 g/mol, XLogP of 15.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-18-tert-butyl-11-methyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171605430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).