5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C58H46N2Si2 — CID 59220980

About 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59220980) has the molecular formula C58H46N2Si2 and a molecular weight of 827.19 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59220980
• Molecular Formula: C58H46N2Si2
• Molecular Weight: 827.19 g/mol
• Exact Mass: 826.32
• IUPAC Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccccc5c4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccc4)c3c2)c2ccccc21
• InChI: InChI=1S/C58H46N2Si2/c1-61(2)53-26-14-10-22-49(53)59(50-23-11-15-27-54(50)61)43-33-35-46-47(37-43)57(40-19-6-5-7-20-40)45-34-32-44(38-48(45)58(46)42-31-30-39-18-8-9-21-41(39)36-42)60-51-24-12-16-28-55(51)62(3,4)56-29-17-13-25-52(56)60/h5-38H,1-4H3
• InChIKey: INGAMTFRYKFCLN-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.19
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59220980) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccccc5c4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccc4)c3c2)c2ccccc21.

What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is INGAMTFRYKFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2Si2/c1-61(2)53-26-14-10-22-49(53)59(50-23-11-15-27-54(50)61)43-33-35-46-47(37-43)57(40-19-6-5-7-20-40)45-34-32-44(38-48(45)58(46)42-31-30-39-18-8-9-21-41(39)36-42)60-51-24-12-16-28-55(51)62(3,4)56-29-17-13-25-52(56)60/h5-38H,1-4H3.

What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 827.19 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59220980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).