4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C48H35BN2O — CID 171429927

About 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 171429927) has the molecular formula C48H35BN2O and a molecular weight of 666.63 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171429927
• Molecular Formula: C48H35BN2O
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.28
• IUPAC Name: 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1ccc(-c4cc5ccccc5o4)cc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C48H35BN2O/c1-30-25-43-47-44(26-30)51(34-22-23-36-35-16-8-9-17-37(35)48(2,3)38(36)29-34)42-24-21-32(46-28-31-13-7-12-20-45(31)52-46)27-40(42)49(47)39-18-10-11-19-41(39)50(43)33-14-5-4-6-15-33/h4-29H,1-3H3
• InChIKey: SKYGARYEMIDRJH-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 171429927) is 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)c1ccccc1-4)c1ccc(-c4cc5ccccc5o4)cc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is SKYGARYEMIDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2O/c1-30-25-43-47-44(26-30)51(34-22-23-36-35-16-8-9-17-37(35)48(2,3)38(36)29-34)42-24-21-32(46-28-31-13-7-12-20-45(31)52-46)27-40(42)49(47)39-18-10-11-19-41(39)50(43)33-14-5-4-6-15-33/h4-29H,1-3H3.

What are the key properties of 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 666.63 g/mol, XLogP of 10.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-8-(9,9-dimethylfluoren-2-yl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171429927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).