[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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline

C180H127B4N9O3S3Si3 — CID 163855685

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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163855685) has the molecular formula C180H127B4N9O3S3Si3 and a molecular weight of 2687.76 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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163855685
• Molecular Formula: C180H127B4N9O3S3Si3
• Molecular Weight: 2687.76 g/mol
• Exact Mass: 2685.89
• 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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1cc(C)c(B(c2ccc3c(c2)Sc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Sc4cc(N6c7ccccc7[Si](c7ccccc7)(c7ccccc7)c7ccccc76)cc6c4B5c4ccccc4O6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)n2)cc1
• InChI: InChI=1S/C63H41BN4OSSi.C60H49B2NOSSi.C57H37BN4OSSi/c1-5-19-43(20-6-1)61-65-62(44-21-7-2-8-22-44)67-63(66-61)45-35-33-42(34-36-45)46-37-38-51-56(39-46)70-57-41-47(40-55-60(57)64(51)50-27-13-16-30-54(50)69-55)68-52-28-14-17-31-58(52)71(48-23-9-3-10-24-48,49-25-11-4-12-26-49)59-32-18-15-29-53(59)68;1-38-31-40(3)58(41(4)32-38)61(59-42(5)33-39(2)34-43(59)6)44-29-30-49-54(35-44)65-55-37-45(36-53-60(55)62(49)48-23-13-16-26-52(48)64-53)63-50-24-14-17-27-56(50)66(46-19-9-7-10-20-46,47-21-11-8-12-22-47)57-28-18-15-25-51(57)63;1-5-19-38(20-6-1)55-59-56(39-21-7-2-8-22-39)61-57(60-55)40-33-34-45-50(35-40)64-51-37-41(36-49-54(51)58(45)44-27-13-16-30-48(44)63-49)62-46-28-14-17-31-52(46)65(42-23-9-3-10-24-42,43-25-11-4-12-26-43)53-32-18-15-29-47(53)62/h1-41H;7-37H,1-6H3;1-37H
• InChIKey: OYBXWUMZZSAYSS-UHFFFAOYSA-N
• XLogP: 28.21
• TPSA: 114.75 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2687.76
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163855685) 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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1cc(C)c(B(c2ccc3c(c2)Sc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Sc4cc(N6c7ccccc7[Si](c7ccccc7)(c7ccccc7)c7ccccc76)cc6c4B5c4ccccc4O6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)n2)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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is OYBXWUMZZSAYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41BN4OSSi.C60H49B2NOSSi.C57H37BN4OSSi/c1-5-19-43(20-6-1)61-65-62(44-21-7-2-8-22-44)67-63(66-61)45-35-33-42(34-36-45)46-37-38-51-56(39-46)70-57-41-47(40-55-60(57)64(51)50-27-13-16-30-54(50)69-55)68-52-28-14-17-31-58(52)71(48-23-9-3-10-24-48,49-25-11-4-12-26-49)59-32-18-15-29-53(59)68;1-38-31-40(3)58(41(4)32-38)61(59-42(5)33-39(2)34-43(59)6)44-29-30-49-54(35-44)65-55-37-45(36-53-60(55)62(49)48-23-13-16-26-52(48)64-53)63-50-24-14-17-27-56(50)66(46-19-9-7-10-20-46,47-21-11-8-12-22-47)57-28-18-15-25-51(57)63;1-5-19-38(20-6-1)55-59-56(39-21-7-2-8-22-39)61-57(60-55)40-33-34-45-50(35-40)64-51-37-41(36-49-54(51)58(45)44-27-13-16-30-48(44)63-49)62-46-28-14-17-31-52(46)65(42-23-9-3-10-24-42,43-25-11-4-12-26-43)53-32-18-15-29-47(53)62/h1-41H;7-37H,1-6H3;1-37H.

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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 2687.76 g/mol, XLogP of 28.21, 19 rotatable bonds, 0 hydrogen bond donors, and 15 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]-bis(2,4,6-trimethylphenyl)borane;5-[17-(4,6-diphenyl-1,3,5-triazin-2-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-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163855685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).