4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C67H55BN2O2 — CID 171429894

About 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171429894) has the molecular formula C67H55BN2O2 and a molecular weight of 931.00 g/mol. Its IUPAC name is 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171429894
• Molecular Formula: C67H55BN2O2
• Molecular Weight: 931.00 g/mol
• Exact Mass: 930.44
• IUPAC Name: 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4cc5ccccc5o4)cc1B3c1cc(-c3cc4ccccc4o3)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C67H55BN2O2/c1-42-34-59-65-60(35-42)70(56-33-29-50(67(5,6)7)41-52(56)44-20-12-9-13-21-44)58-31-27-48(64-39-46-23-15-17-25-62(46)72-64)37-54(58)68(65)53-36-47(63-38-45-22-14-16-24-61(45)71-63)26-30-57(53)69(59)55-32-28-49(66(2,3)4)40-51(55)43-18-10-8-11-19-43/h8-41H,1-7H3
• InChIKey: ONLSCANOBUDMSH-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.00
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171429894) is 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4cc5ccccc5o4)cc1B3c1cc(-c3cc4ccccc4o3)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ONLSCANOBUDMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55BN2O2/c1-42-34-59-65-60(35-42)70(56-33-29-50(67(5,6)7)41-52(56)44-20-12-9-13-21-44)58-31-27-48(64-39-46-23-15-17-25-62(46)72-64)37-54(58)68(65)53-36-47(63-38-45-22-14-16-24-61(45)71-63)26-30-57(53)69(59)55-32-28-49(66(2,3)4)40-51(55)43-18-10-8-11-19-43/h8-41H,1-7H3.

What are the key properties of 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 931.00 g/mol, XLogP of 16.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(1-benzofuran-2-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171429894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).