5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C62H48N2Si2 — CID 140856445

About 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 140856445) has the molecular formula C62H48N2Si2 and a molecular weight of 877.25 g/mol. Its IUPAC name is 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 140856445
• Molecular Formula: C62H48N2Si2
• Molecular Weight: 877.25 g/mol
• Exact Mass: 876.34
• IUPAC Name: 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1cc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccc1-c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1C
• InChI: InChI=1S/C62H48N2Si2/c1-45-43-47(63-55-31-15-19-35-59(55)65(49-23-7-3-8-24-49,50-25-9-4-10-26-50)60-36-20-16-32-56(60)63)39-41-53(45)54-42-40-48(44-46(54)2)64-57-33-17-21-37-61(57)66(51-27-11-5-12-28-51,52-29-13-6-14-30-52)62-38-22-18-34-58(62)64/h3-44H,1-2H3
• InChIKey: JXYZTDYDOCJENC-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.25
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 140856445) is 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1cc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccc1-c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1C.

What is the InChIKey of 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is JXYZTDYDOCJENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N2Si2/c1-45-43-47(63-55-31-15-19-35-59(55)65(49-23-7-3-8-24-49,50-25-9-4-10-26-50)60-36-20-16-32-56(60)63)39-41-53(45)54-42-40-48(44-46(54)2)64-57-33-17-21-37-61(57)66(51-27-11-5-12-28-51,52-29-13-6-14-30-52)62-38-22-18-34-58(62)64/h3-44H,1-2H3.

What are the key properties of 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 877.25 g/mol, XLogP of 10.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 140856445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).