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

C66H53BN2O3S — CID 171604752

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

5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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 171604752) has the molecular formula C66H53BN2O3S and a molecular weight of 965.04 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]-11,20-ditert-butyl-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: 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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: 171604752
• Molecular Formula: C66H53BN2O3S
• Molecular Weight: 965.04 g/mol
• Exact Mass: 964.39
• IUPAC Name: 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5o4)cc2N3c2cccc(-c3cc4ccccc4o3)c2)c2c1sc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C66H53BN2O3S/c1-38-28-45(59-34-43-18-11-14-23-56(43)72-59)29-39(2)63(38)69-53-37-47(66(6,7)8)36-52-62(53)67(61-49-35-46(65(3,4)5)25-27-60(49)73-64(61)69)50-26-24-44(58-33-42-17-10-13-22-55(42)71-58)31-51(50)68(52)48-20-15-19-40(30-48)57-32-41-16-9-12-21-54(41)70-57/h9-37H,1-8H3
• InChIKey: IWODGDFFUHEFKP-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 45.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.04
LogP ≤ 5	17.44
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]-11,20-ditert-butyl-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 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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 171604752) is 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5o4)cc2N3c2cccc(-c3cc4ccccc4o3)c2)c2c1sc1ccc(C(C)(C)C)cc21.

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]-11,20-ditert-butyl-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 IWODGDFFUHEFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2O3S/c1-38-28-45(59-34-43-18-11-14-23-56(43)72-59)29-39(2)63(38)69-53-37-47(66(6,7)8)36-52-62(53)67(61-49-35-46(65(3,4)5)25-27-60(49)73-64(61)69)50-26-24-44(58-33-42-17-10-13-22-55(42)71-58)31-51(50)68(52)48-20-15-19-40(30-48)57-32-41-16-9-12-21-54(41)70-57/h9-37H,1-8H3.

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]-11,20-ditert-butyl-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?

5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-11,20-ditert-butyl-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 965.04 g/mol, XLogP of 17.44, 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]-11,20-ditert-butyl-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 171604752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).