[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C117H86B3N5O4Si2 — CID 163875359

About [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163875359) has the molecular formula C117H86B3N5O4Si2 and a molecular weight of 1714.61 g/mol. Its IUPAC name is [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163875359
• Molecular Formula: C117H86B3N5O4Si2
• Molecular Weight: 1714.61 g/mol
• Exact Mass: 1713.65
• IUPAC Name: [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1cc(C)c(B(c2ccc3c(c2)Oc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)n2)cc1
• InChI: InChI=1S/C60H49B2NO2Si.C57H37BN4O2Si/c1-38-31-40(3)58(41(4)32-38)61(59-42(5)33-39(2)34-43(59)6)44-29-30-49-53(35-44)65-55-37-45(36-54-60(55)62(49)48-23-13-16-26-52(48)64-54)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)40-33-34-45-49(35-40)64-51-37-41(36-50-54(51)58(45)44-27-13-16-30-48(44)63-50)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/h7-37H,1-6H3;1-37H
• InChIKey: POJRSHHRIZTXOC-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 82.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1714.61
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163875359) is [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1cc(C)c(B(c2ccc3c(c2)Oc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3O5)n2)cc1.

What is the InChIKey of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is POJRSHHRIZTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49B2NO2Si.C57H37BN4O2Si/c1-38-31-40(3)58(41(4)32-38)61(59-42(5)33-39(2)34-43(59)6)44-29-30-49-53(35-44)65-55-37-45(36-54-60(55)62(49)48-23-13-16-26-52(48)64-54)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)40-33-34-45-49(35-40)64-51-37-41(36-50-54(51)58(45)44-27-13-16-30-48(44)63-50)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/h7-37H,1-6H3;1-37H.

What are the key properties of [11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 1714.61 g/mol, XLogP of 16.70, 12 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)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163875359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).