18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene

C28H18BNO — CID 163966760

About 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene

18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene (PubChem CID 163966760) has the molecular formula C28H18BNO and a molecular weight of 395.27 g/mol. Its IUPAC name is 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
• PubChem CID: 163966760
• Molecular Formula: C28H18BNO
• Molecular Weight: 395.27 g/mol
• Exact Mass: 395.15
• IUPAC Name: 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c(cccc42)Oc2ccc4ccccc4c23)cc1
• InChI: InChI=1S/C28H18BNO/c1-2-10-20(11-3-1)30-23-14-7-6-13-22(23)29-27-21-12-5-4-9-19(21)17-18-26(27)31-25-16-8-15-24(30)28(25)29/h1-18H
• InChIKey: SMLYFQATGJOGHE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.27
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The IUPAC name of 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene (CID 163966760) is 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene.

What is the SMILES notation for 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The canonical SMILES for 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene is c1ccc(N2c3ccccc3B3c4c(cccc42)Oc2ccc4ccccc4c23)cc1.

What is the InChIKey of 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

The InChIKey is SMLYFQATGJOGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BNO/c1-2-10-20(11-3-1)30-23-14-7-6-13-22(23)29-27-21-12-5-4-9-19(21)17-18-26(27)31-25-16-8-15-24(30)28(25)29/h1-18H.

What are the key properties of 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene?

18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene has a molecular weight of 395.27 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene is sourced from PubChem (CID 163966760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).