5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C90H62BN3O2Si3 — CID 163484583

About 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163484583) has the molecular formula C90H62BN3O2Si3 and a molecular weight of 1312.58 g/mol. Its IUPAC name is 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163484583
• Molecular Formula: C90H62BN3O2Si3
• Molecular Weight: 1312.58 g/mol
• Exact Mass: 1311.42
• IUPAC Name: 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccc(N4c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc64)cc3O5)c3ccccc32)cc1
• InChI: InChI=1S/C90H62BN3O2Si3/c1-7-31-66(32-8-1)97(67-33-9-2-10-34-67)84-49-25-19-43-74(84)92(75-44-20-26-50-85(75)97)63-55-57-72-80(59-63)95-82-61-65(94-78-47-23-29-53-88(78)99(70-39-15-5-16-40-70,71-41-17-6-18-42-71)89-54-30-24-48-79(89)94)62-83-90(82)91(72)73-58-56-64(60-81(73)96-83)93-76-45-21-27-51-86(76)98(68-35-11-3-12-36-68,69-37-13-4-14-38-69)87-52-28-22-46-77(87)93/h1-62H
• InChIKey: MWKRVVGMMJWLRU-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.58
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163484583) is 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Oc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccc(N4c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc64)cc3O5)c3ccccc32)cc1.

What is the InChIKey of 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is MWKRVVGMMJWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H62BN3O2Si3/c1-7-31-66(32-8-1)97(67-33-9-2-10-34-67)84-49-25-19-43-74(84)92(75-44-20-26-50-85(75)97)63-55-57-72-80(59-63)95-82-61-65(94-78-47-23-29-53-88(78)99(70-39-15-5-16-40-70,71-41-17-6-18-42-71)89-54-30-24-48-79(89)94)62-83-90(82)91(72)73-58-56-64(60-81(73)96-83)93-76-45-21-27-51-86(76)98(68-35-11-3-12-36-68,69-37-13-4-14-38-69)87-52-28-22-46-77(87)93/h1-62H.

What are the key properties of 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 1312.58 g/mol, XLogP of 11.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,17-bis(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(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).