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

C54H44N2Si2 — CID 59219651

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

5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59219651) has the molecular formula C54H44N2Si2 and a molecular weight of 777.13 g/mol. Its IUPAC name is 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59219651
• Molecular Formula: C54H44N2Si2
• Molecular Weight: 777.13 g/mol
• Exact Mass: 776.30
• IUPAC Name: 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)c2ccccc21
• InChI: InChI=1S/C54H44N2Si2/c1-57(2)47-31-17-13-27-41(47)55(42-28-14-18-32-48(42)57)45-35-36-46(56-43-29-15-19-33-49(43)58(3,4)50-34-20-16-30-44(50)56)54-52(38-23-9-6-10-24-38)40-26-12-11-25-39(40)51(53(45)54)37-21-7-5-8-22-37/h5-36H,1-4H3
• InChIKey: VTOZWGONZSRTCD-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-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59219651) is 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

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

The canonical SMILES for 5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc(N3c4ccccc4[Si](C)(C)c4ccccc43)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)c2ccccc21.

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

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

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

5-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-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-[4-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59219651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).