8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C39H29BN2O — CID 147429385

About 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 147429385) has the molecular formula C39H29BN2O and a molecular weight of 552.49 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 147429385
• Molecular Formula: C39H29BN2O
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.24
• IUPAC Name: 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc4oc5ccccc5c4c1)c1ccccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C39H29BN2O/c1-25(2)26-22-35-39-36(23-26)42(28-20-21-38-30(24-28)29-14-6-11-19-37(29)43-38)34-18-10-8-16-32(34)40(39)31-15-7-9-17-33(31)41(35)27-12-4-3-5-13-27/h3-25H,1-2H3
• InChIKey: DUALADMCRPQMEE-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	8.79
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 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 147429385) is 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)c1cc2c3c(c1)N(c1ccc4oc5ccccc5c4c1)c1ccccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is DUALADMCRPQMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BN2O/c1-25(2)26-22-35-39-36(23-26)42(28-20-21-38-30(24-28)29-14-6-11-19-37(29)43-38)34-18-10-8-16-32(34)40(39)31-15-7-9-17-33(31)41(35)27-12-4-3-5-13-27/h3-25H,1-2H3.

What are the key properties of 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 552.49 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-2-yl-14-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 147429385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).