2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C34H20BNO3 — CID 140795755

About 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795755) has the molecular formula C34H20BNO3 and a molecular weight of 501.35 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• PubChem CID: 140795755
• Molecular Formula: C34H20BNO3
• Molecular Weight: 501.35 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• SMILES: c1ccc(B2c3oc4ccccc4c3N(c3ccc4c(c3)oc3ccccc34)c3c2oc2ccccc32)cc1
• InChI: InChI=1S/C34H20BNO3/c1-2-10-21(11-3-1)35-33-31(25-13-5-8-16-28(25)38-33)36(32-26-14-6-9-17-29(26)39-34(32)35)22-18-19-24-23-12-4-7-15-27(23)37-30(24)20-22/h1-20H
• InChIKey: GIILIWBHOLJZGQ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 42.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	7.38
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 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The IUPAC name of 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795755) is 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

What is the SMILES notation for 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The canonical SMILES for 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3oc4ccccc4c3N(c3ccc4c(c3)oc3ccccc34)c3c2oc2ccccc32)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The InChIKey is GIILIWBHOLJZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20BNO3/c1-2-10-21(11-3-1)35-33-31(25-13-5-8-16-28(25)38-33)36(32-26-14-6-9-17-29(26)39-34(32)35)22-18-19-24-23-12-4-7-15-27(23)37-30(24)20-22/h1-20H.

What are the key properties of 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 501.35 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).