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

C61H57BN2O3 — CID 174150321

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

5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene (PubChem CID 174150321) has the molecular formula C61H57BN2O3 and a molecular weight of 876.95 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene.

Molecular Properties

• Compound Name: 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene
• PubChem CID: 174150321
• Molecular Formula: C61H57BN2O3
• Molecular Weight: 876.95 g/mol
• Exact Mass: 876.45
• IUPAC Name: 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5o4)cc1C)c1oc4c(c1B3c1ccc(-c3coc5ccccc35)cc1N2c1c(C)cc(C(C)(C)C)cc1C)CC(C(C)(C)C)C=C4
• InChI: InChI=1S/C61H57BN2O3/c1-34-24-49-56-50(25-34)64(58-35(2)26-41(27-36(58)3)54-31-40-16-12-14-18-51(40)66-54)59-55(45-32-42(60(6,7)8)21-23-53(45)67-59)62(56)47-22-20-39(46-33-65-52-19-15-13-17-44(46)52)30-48(47)63(49)57-37(4)28-43(29-38(57)5)61(9,10)11/h12-31,33,42H,32H2,1-11H3
• InChIKey: BRZNHUSIFVJNPP-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.95
LogP ≤ 5	15.26
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-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene?

The IUPAC name of 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene (CID 174150321) is 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene.

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

The canonical SMILES for 5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5o4)cc1C)c1oc4c(c1B3c1ccc(-c3coc5ccccc35)cc1N2c1c(C)cc(C(C)(C)C)cc1C)CC(C(C)(C)C)C=C4.

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

The InChIKey is BRZNHUSIFVJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2O3/c1-34-24-49-56-50(25-34)64(58-35(2)26-41(27-36(58)3)54-31-40-16-12-14-18-51(40)66-54)59-55(45-32-42(60(6,7)8)21-23-53(45)67-59)62(56)47-22-20-39(46-33-65-52-19-15-13-17-44(46)52)30-48(47)63(49)57-37(4)28-43(29-38(57)5)61(9,10)11/h12-31,33,42H,32H2,1-11H3.

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

5-(1-benzofuran-3-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-20-tert-butyl-8-(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-nonaene has a molecular weight of 876.95 g/mol, XLogP of 15.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-20-tert-butyl-8-(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-nonaene is sourced from PubChem (CID 174150321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).