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

C54H44N2Si2 — CID 59220362

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

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59220362) has the molecular formula C54H44N2Si2 and a molecular weight of 777.13 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59220362
• Molecular Formula: C54H44N2Si2
• Molecular Weight: 777.13 g/mol
• Exact Mass: 776.30
• IUPAC Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccccc4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4ccccc4)c3c2)c2ccccc21
• InChI: InChI=1S/C54H44N2Si2/c1-57(2)49-27-15-11-23-45(49)55(46-24-12-16-28-50(46)57)39-31-33-41-43(35-39)53(37-19-7-5-8-20-37)42-34-32-40(36-44(42)54(41)38-21-9-6-10-22-38)56-47-25-13-17-29-51(47)58(3,4)52-30-18-14-26-48(52)56/h5-36H,1-4H3
• InChIKey: JTKPHBNQAWEGPQ-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.13
LogP ≤ 5	12.54
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)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59220362) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-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)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccccc4)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)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is JTKPHBNQAWEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2Si2/c1-57(2)49-27-15-11-23-45(49)55(46-24-12-16-28-50(46)57)39-31-33-41-43(35-39)53(37-19-7-5-8-20-37)42-34-32-40(36-44(42)54(41)38-21-9-6-10-22-38)56-47-25-13-17-29-51(47)58(3,4)52-30-18-14-26-48(52)56/h5-36H,1-4H3.

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

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 777.13 g/mol, XLogP of 12.54, 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)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59220362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).