14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C36H22BNO2 — CID 171728349

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

14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 171728349) has the molecular formula C36H22BNO2 and a molecular weight of 511.39 g/mol. Its IUPAC name is 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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: 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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: 171728349
• Molecular Formula: C36H22BNO2
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.17
• IUPAC Name: 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2c(N3c4ccccc4B4c5ccccc5Oc5cccc3c54)ccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)34-28(21-22-32-35(34)24-13-4-8-18-30(24)39-32)38-27-16-7-5-14-25(27)37-26-15-6-9-19-31(26)40-33-20-10-17-29(38)36(33)37/h1-22H
• InChIKey: OKJSLFCBDONIDV-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	7.66
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 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171728349) is 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2c(N3c4ccccc4B4c5ccccc5Oc5cccc3c54)ccc3oc4ccccc4c23)cc1.

What is the InChIKey of 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 OKJSLFCBDONIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNO2/c1-2-11-23(12-3-1)34-28(21-22-32-35(34)24-13-4-8-18-30(24)39-32)38-27-16-7-5-14-25(27)37-26-15-6-9-19-31(26)40-33-20-10-17-29(38)36(33)37/h1-22H.

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

14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 511.39 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-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 171728349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).