4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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

C58H49BN2O2S — CID 171605264

About 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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

4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 171605264) has the molecular formula C58H49BN2O2S and a molecular weight of 848.92 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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: 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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: 171605264
• Molecular Formula: C58H49BN2O2S
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.36
• IUPAC Name: 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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: Cc1cc(C(C)(C)C)cc(C)c1N1c2cccc3c2B(c2cc(-c4coc5ccccc45)ccc2N3c2ccc(-c3coc4ccccc34)cc2)c2c1sc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C58H49BN2O2S/c1-34-28-39(58(6,7)8)29-35(2)55(34)61-49-17-13-16-48-54(49)59(53-43-31-38(57(3,4)5)23-27-52(43)64-56(53)61)46-30-37(45-33-63-51-19-12-10-15-42(45)51)22-26-47(46)60(48)40-24-20-36(21-25-40)44-32-62-50-18-11-9-14-41(44)50/h9-33H,1-8H3
• InChIKey: UHNGPUXEPBJVHV-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	15.02
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 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 171605264) is 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 Cc1cc(C(C)(C)C)cc(C)c1N1c2cccc3c2B(c2cc(-c4coc5ccccc45)ccc2N3c2ccc(-c3coc4ccccc34)cc2)c2c1sc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 UHNGPUXEPBJVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN2O2S/c1-34-28-39(58(6,7)8)29-35(2)55(34)61-49-17-13-16-48-54(49)59(53-43-31-38(57(3,4)5)23-27-52(43)64-56(53)61)46-30-37(45-33-63-51-19-12-10-15-42(45)51)22-26-47(46)60(48)40-24-20-36(21-25-40)44-32-62-50-18-11-9-14-41(44)50/h9-33H,1-8H3.

What are the key properties of 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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?

4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 848.92 g/mol, XLogP of 15.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-3-yl)-8-[4-(1-benzofuran-3-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-16-thia-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 171605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).