5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

C54H36BNOSSi — CID 163453357

About 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163453357) has the molecular formula C54H36BNOSSi and a molecular weight of 785.85 g/mol. Its IUPAC name is 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163453357
• Molecular Formula: C54H36BNOSSi
• Molecular Weight: 785.85 g/mol
• Exact Mass: 785.24
• IUPAC Name: 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2B3c2cccc(N3c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc53)c2S4)cc1
• InChI: InChI=1S/C54H36BNOSSi/c1-5-18-37(19-6-1)39-32-33-43-48(34-39)57-49-35-40(38-20-7-2-8-21-38)36-50-53(49)55(43)44-26-17-29-47(54(44)58-50)56-45-27-13-15-30-51(45)59(41-22-9-3-10-23-41,42-24-11-4-12-25-42)52-31-16-14-28-46(52)56/h1-36H
• InChIKey: QTJXEVJNVICWPN-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.85
LogP ≤ 5	9.27
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 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163453357) is 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2B3c2cccc(N3c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc53)c2S4)cc1.

What is the InChIKey of 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is QTJXEVJNVICWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNOSSi/c1-5-18-37(19-6-1)39-32-33-43-48(34-39)57-49-35-40(38-20-7-2-8-21-38)36-50-53(49)55(43)44-26-17-29-47(54(44)58-50)56-45-27-13-15-30-51(45)59(41-22-9-3-10-23-41,42-24-11-4-12-25-42)52-31-16-14-28-46(52)56/h1-36H.

What are the key properties of 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 785.85 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,11-diphenyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-16-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163453357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).