[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

C146H99B3F3N3O3S3Si4 — CID 163619551

About [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163619551) has the molecular formula C146H99B3F3N3O3S3Si4 and a molecular weight of 2241.39 g/mol. Its IUPAC name is [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163619551
• Molecular Formula: C146H99B3F3N3O3S3Si4
• Molecular Weight: 2241.39 g/mol
• Exact Mass: 2239.62
• IUPAC Name: [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)Oc1cc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccccc1S3.FC(F)(F)c1ccc2c(c1)B1c3ccccc3Oc3cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc(c31)S2.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Sc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)cc1
• InChI: InChI=1S/C60H42BNOSSi2.C43H27BF3NOSSi.C43H30BNOSSi/c1-6-22-44(23-7-1)65(45-24-8-2-9-25-45,46-26-10-3-11-27-46)49-38-39-51-56(42-49)64-57-41-43(40-55-60(57)61(51)50-32-16-19-35-54(50)63-55)62-52-33-17-20-36-58(52)66(47-28-12-4-13-29-47,48-30-14-5-15-31-48)59-37-21-18-34-53(59)62;45-43(46,47)28-23-24-38-33(25-28)44-32-17-7-10-20-36(32)49-37-26-29(27-39(50-38)42(37)44)48-34-18-8-11-21-40(34)51(30-13-3-1-4-14-30,31-15-5-2-6-16-31)41-22-12-9-19-35(41)48;1-29-24-25-33-37(26-29)46-38-27-30(28-40-43(38)44(33)34-18-8-11-21-39(34)47-40)45-35-19-9-12-22-41(35)48(31-14-4-2-5-15-31,32-16-6-3-7-17-32)42-23-13-10-20-36(42)45/h1-42H;1-27H;2-28H,1H3
• InChIKey: HMXYTEUVFAMOBT-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 37.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2241.39
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163619551) is [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc2c(c1)Oc1cc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccccc1S3.FC(F)(F)c1ccc2c(c1)B1c3ccccc3Oc3cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc(c31)S2.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Sc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)cc1.

What is the InChIKey of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is HMXYTEUVFAMOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42BNOSSi2.C43H27BF3NOSSi.C43H30BNOSSi/c1-6-22-44(23-7-1)65(45-24-8-2-9-25-45,46-26-10-3-11-27-46)49-38-39-51-56(42-49)64-57-41-43(40-55-60(57)61(51)50-32-16-19-35-54(50)63-55)62-52-33-17-20-36-58(52)66(47-28-12-4-13-29-47,48-30-14-5-15-31-48)59-37-21-18-34-53(59)62;45-43(46,47)28-23-24-38-33(25-28)44-32-17-7-10-20-36(32)49-37-26-29(27-39(50-38)42(37)44)48-34-18-8-11-21-40(34)51(30-13-3-1-4-14-30,31-15-5-2-6-16-31)41-22-12-9-19-35(41)48;1-29-24-25-33-37(26-29)46-38-27-30(28-40-43(38)44(33)34-18-8-11-21-39(34)47-40)45-35-19-9-12-22-41(35)48(31-14-4-2-5-15-31,32-16-6-3-7-17-32)42-23-13-10-20-36(42)45/h1-42H;1-27H;2-28H,1H3.

What are the key properties of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 2241.39 g/mol, XLogP of 20.51, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-17-yl]-triphenylsilane;10,10-diphenyl-5-[18-(trifluoromethyl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaen-11-yl]benzo[b][1,4]benzazasiline;5-(5-methyl-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163619551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).