8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

C64H57BN2O3 — CID 171422531

About 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 171422531) has the molecular formula C64H57BN2O3 and a molecular weight of 912.98 g/mol. Its IUPAC name is 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 171422531
• Molecular Formula: C64H57BN2O3
• Molecular Weight: 912.98 g/mol
• Exact Mass: 912.45
• IUPAC Name: 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c1ccc4c(c1)OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C64H57BN2O3/c1-38-28-55-61-56(29-38)67(46-31-41(30-42(32-46)59-34-40-14-10-13-17-57(40)70-59)39-18-22-48-47-15-11-12-16-49(47)64(8,9)50(48)33-39)54-24-20-44(63(5,6)7)36-52(54)65(61)51-35-43(62(2,3)4)19-23-53(51)66(55)45-21-25-58-60(37-45)69-27-26-68-58/h10-25,28-37H,26-27H2,1-9H3
• InChIKey: ZYZFNPNQJWKLDE-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.98
LogP ≤ 5	14.83
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 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 171422531) is 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c1ccc4c(c1)OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 ZYZFNPNQJWKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57BN2O3/c1-38-28-55-61-56(29-38)67(46-31-41(30-42(32-46)59-34-40-14-10-13-17-57(40)70-59)39-18-22-48-47-15-11-12-16-49(47)64(8,9)50(48)33-39)54-24-20-44(63(5,6)7)36-52(54)65(61)51-35-43(62(2,3)4)19-23-53(51)66(55)45-21-25-58-60(37-45)69-27-26-68-58/h10-25,28-37H,26-27H2,1-9H3.

What are the key properties of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 912.98 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 171422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).