5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]

C58H37BN4OSSi — CID 163443160

About 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]

5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline] (PubChem CID 163443160) has the molecular formula C58H37BN4OSSi and a molecular weight of 876.93 g/mol. Its IUPAC name is 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline].

Molecular Properties

• Compound Name: 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]
• PubChem CID: 163443160
• Molecular Formula: C58H37BN4OSSi
• Molecular Weight: 876.93 g/mol
• Exact Mass: 876.26
• IUPAC Name: 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]
• SMILES: c1ccc(N2c3ccccc3[Si]3(c4ccccc42)c2cc(-c4ccccn4)ccc2N(c2cc4c5c(c2)Sc2ccccc2B5c2ccccc2O4)c2ccc(-c4ccccn4)cc23)cc1
• InChI: InChI=1S/C58H37BN4OSSi/c1-2-16-40(17-3-1)62-46-22-6-10-26-54(46)66(55-27-11-7-23-47(55)62)56-34-38(44-20-12-14-32-60-44)28-30-48(56)63(49-31-29-39(35-57(49)66)45-21-13-15-33-61-45)41-36-51-58-53(37-41)65-52-25-9-5-19-43(52)59(58)42-18-4-8-24-50(42)64-51/h1-37H
• InChIKey: OGEXQSPZYISGAF-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 41.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.93
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The IUPAC name of 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline] (CID 163443160) is 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline].

What is the SMILES notation for 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The canonical SMILES for 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline] is c1ccc(N2c3ccccc3[Si]3(c4ccccc42)c2cc(-c4ccccn4)ccc2N(c2cc4c5c(c2)Sc2ccccc2B5c2ccccc2O4)c2ccc(-c4ccccn4)cc23)cc1.

What is the InChIKey of 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

The InChIKey is OGEXQSPZYISGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN4OSSi/c1-2-16-40(17-3-1)62-46-22-6-10-26-54(46)66(55-27-11-7-23-47(55)62)56-34-38(44-20-12-14-32-60-44)28-30-48(56)63(49-31-29-39(35-57(49)66)45-21-13-15-33-61-45)41-36-51-58-53(37-41)65-52-25-9-5-19-43(52)59(58)42-18-4-8-24-50(42)64-51/h1-37H.

What are the key properties of 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline]?

5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline] has a molecular weight of 876.93 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-5-phenyl-2',8'-dipyridin-2-yl-10,10'-spirobi[benzo[b][1,4]benzazasiline] is sourced from PubChem (CID 163443160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).