8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 171429974

About 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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

8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 171429974) has the molecular formula C67H55BN2O2 and a molecular weight of 931.00 g/mol. Its IUPAC name is 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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: 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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: 171429974
• Molecular Formula: C67H55BN2O2
• Molecular Weight: 931.00 g/mol
• Exact Mass: 930.44
• IUPAC Name: 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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(-c4coc5ccccc45)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C67H55BN2O2/c1-42-34-61-65-62(35-42)70(58-31-27-46(37-52(58)44-20-12-9-13-21-44)54-41-72-64-25-17-15-23-50(54)64)60-33-29-48(67(5,6)7)39-56(60)68(65)55-38-47(66(2,3)4)28-32-59(55)69(61)57-30-26-45(36-51(57)43-18-10-8-11-19-43)53-40-71-63-24-16-14-22-49(53)63/h8-41H,1-7H3
• InChIKey: BVLGDQAYAVQKFG-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 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 171429974) is 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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(-c4coc5ccccc45)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1.

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

What are the key properties of 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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?

8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-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 171429974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).