[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

C60H49B2NO2Si — CID 163426544

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

[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 (PubChem CID 163426544) has the molecular formula C60H49B2NO2Si and a molecular weight of 865.77 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.

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
• PubChem CID: 163426544
• Molecular Formula: C60H49B2NO2Si
• Molecular Weight: 865.77 g/mol
• Exact Mass: 865.37
• 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
• SMILES: Cc1cc(C)c(B(c2ccc3c(c2)Oc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C60H49B2NO2Si/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/h7-37H,1-6H3
• InChIKey: HUROSUMKPHWHMX-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.77
LogP ≤ 5	7.94
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 [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?

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 (CID 163426544) 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.

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?

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 is Cc1cc(C)c(B(c2ccc3c(c2)Oc2cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)cc4c2B3c2ccccc2O4)c2c(C)cc(C)cc2C)c(C)c1.

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?

The InChIKey is HUROSUMKPHWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49B2NO2Si/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/h7-37H,1-6H3.

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?

[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 has a molecular weight of 865.77 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 163426544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).