14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C36H24BNOSi — CID 159230245

About 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159230245) has the molecular formula C36H24BNOSi and a molecular weight of 525.49 g/mol. Its IUPAC name is 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 159230245
• Molecular Formula: C36H24BNOSi
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(N2c3cccc4c3B3c5c(cccc5[Si](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc1
• InChI: InChI=1S/C36H24BNOSi/c1-4-13-25(14-5-1)38-28-19-10-21-30-34(28)37-35-29(38)20-11-23-32(35)40(26-15-6-2-7-16-26,27-17-8-3-9-18-27)33-24-12-22-31(39-30)36(33)37/h1-24H
• InChIKey: BEJZRMNDVQJVEH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.78
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 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159230245) is 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(N2c3cccc4c3B3c5c(cccc5[Si](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc1.

What is the InChIKey of 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is BEJZRMNDVQJVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BNOSi/c1-4-13-25(14-5-1)38-28-19-10-21-30-34(28)37-35-29(38)20-11-23-32(35)40(26-15-6-2-7-16-26,27-17-8-3-9-18-27)33-24-12-22-31(39-30)36(33)37/h1-24H.

What are the key properties of 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 525.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,22,22-triphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159230245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).