5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C66H50N12Si2 — CID 140793750

About 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 140793750) has the molecular formula C66H50N12Si2 and a molecular weight of 1067.38 g/mol. Its IUPAC name is 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 140793750
• Molecular Formula: C66H50N12Si2
• Molecular Weight: 1067.38 g/mol
• Exact Mass: 1066.38
• IUPAC Name: 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc3-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)c(-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)c2)c2ccccc21
• InChI: InChI=1S/C66H50N12Si2/c1-79(2)57-27-9-5-23-53(57)77(54-24-6-10-28-58(54)79)45-31-33-47(49(39-45)63-71-61(43-19-17-35-67-41-43)73-65(75-63)51-21-13-15-37-69-51)48-34-32-46(78-55-25-7-11-29-59(55)80(3,4)60-30-12-8-26-56(60)78)40-50(48)64-72-62(44-20-18-36-68-42-44)74-66(76-64)52-22-14-16-38-70-52/h5-42H,1-4H3
• InChIKey: YRQUIHCWJOFVKO-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 135.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.38
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 140793750) is 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc3-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)c(-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)c2)c2ccccc21.

What is the InChIKey of 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is YRQUIHCWJOFVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N12Si2/c1-79(2)57-27-9-5-23-53(57)77(54-24-6-10-28-58(54)79)45-31-33-47(49(39-45)63-71-61(43-19-17-35-67-41-43)73-65(75-63)51-21-13-15-37-69-51)48-34-32-46(78-55-25-7-11-29-59(55)80(3,4)60-30-12-8-26-56(60)78)40-50(48)64-72-62(44-20-18-36-68-42-44)74-66(76-64)52-22-14-16-38-70-52/h5-42H,1-4H3.

What are the key properties of 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 1067.38 g/mol, XLogP of 12.52, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 140793750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).