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

C62H47BN2O4 — CID 174150130

About 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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 174150130) has the molecular formula C62H47BN2O4 and a molecular weight of 894.88 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]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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: 174150130
• Molecular Formula: C62H47BN2O4
• Molecular Weight: 894.88 g/mol
• Exact Mass: 894.36
• IUPAC Name: 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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)c1N1c2cccc3c2B(c2ccc(-c4cc5ccccc5o4)cc2N3c2cccc(-c3cc4ccccc4o3)c2)c2c1oc1c2CC(C(C)(C)C)C=C1
• InChI: InChI=1S/C62H47BN2O4/c1-36-28-43(57-34-41-16-8-11-23-53(41)68-57)29-37(2)60(36)65-49-20-13-19-48-59(49)63(58-46-35-44(62(3,4)5)25-27-54(46)69-61(58)65)47-26-24-42(56-33-40-15-7-10-22-52(40)67-56)31-50(47)64(48)45-18-12-17-38(30-45)55-32-39-14-6-9-21-51(39)66-55/h6-34,44H,35H2,1-5H3
• InChIKey: NGDMLLLCIGIWQB-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.88
LogP ≤ 5	15.45
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]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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 174150130) is 5-(1-benzofuran-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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)c1N1c2cccc3c2B(c2ccc(-c4cc5ccccc5o4)cc2N3c2cccc(-c3cc4ccccc4o3)c2)c2c1oc1c2CC(C(C)(C)C)C=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]-20-tert-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 NGDMLLLCIGIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2O4/c1-36-28-43(57-34-41-16-8-11-23-53(41)68-57)29-37(2)60(36)65-49-20-13-19-48-59(49)63(58-46-35-44(62(3,4)5)25-27-54(46)69-61(58)65)47-26-24-42(56-33-40-15-7-10-22-52(40)67-56)31-50(47)64(48)45-18-12-17-38(30-45)55-32-39-14-6-9-21-51(39)66-55/h6-34,44H,35H2,1-5H3.

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]-20-tert-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-2-yl)-14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzofuran-2-yl)phenyl]-20-tert-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 894.88 g/mol, XLogP of 15.45, 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]-20-tert-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 174150130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).