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

C59H48N2Si2 — CID 59220400

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

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59220400) has the molecular formula C59H48N2Si2 and a molecular weight of 841.22 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59220400
• Molecular Formula: C59H48N2Si2
• Molecular Weight: 841.22 g/mol
• Exact Mass: 840.34
• IUPAC Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc(-c2c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc3c(-c3ccc4ccccc4c3)c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc23)cc1
• InChI: InChI=1S/C59H48N2Si2/c1-39-26-28-41(29-27-39)58-46-34-32-45(61-52-20-10-14-24-56(52)63(4,5)57-25-15-11-21-53(57)61)38-49(46)59(43-31-30-40-16-6-7-17-42(40)36-43)47-35-33-44(37-48(47)58)60-50-18-8-12-22-54(50)62(2,3)55-23-13-9-19-51(55)60/h6-38H,1-5H3
• InChIKey: BWHSLUYMEBQFHQ-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.22
LogP ≤ 5	14.00
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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59220400) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is Cc1ccc(-c2c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc3c(-c3ccc4ccccc4c3)c3ccc(N4c5ccccc5[Si](C)(C)c5ccccc54)cc23)cc1.

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

The InChIKey is BWHSLUYMEBQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2Si2/c1-39-26-28-41(29-27-39)58-46-34-32-45(61-52-20-10-14-24-56(52)63(4,5)57-25-15-11-21-53(57)61)38-49(46)59(43-31-30-40-16-6-7-17-42(40)36-43)47-35-33-44(37-48(47)58)60-50-18-8-12-22-54(50)62(2,3)55-23-13-9-19-51(55)60/h6-38H,1-5H3.

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

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 841.22 g/mol, XLogP of 14.00, 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-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).