5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

C58H48N2Si2 — CID 140856458

About 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 140856458) has the molecular formula C58H48N2Si2 and a molecular weight of 829.21 g/mol. Its IUPAC name is 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 140856458
• Molecular Formula: C58H48N2Si2
• Molecular Weight: 829.21 g/mol
• Exact Mass: 828.34
• IUPAC Name: 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3N(c3cccc(N4c5ccc(C)cc5[Si](c5ccccc5)(c5ccccc5)c5cc(C)ccc54)c3)c3ccccc32)cc1
• InChI: InChI=1S/C58H48N2Si2/c1-41-26-32-49(33-27-41)61(50-34-28-42(2)29-35-50)55-24-13-11-22-51(55)59(52-23-12-14-25-56(52)61)45-16-15-17-46(40-45)60-53-36-30-43(3)38-57(53)62(47-18-7-5-8-19-47,48-20-9-6-10-21-48)58-39-44(4)31-37-54(58)60/h5-40H,1-4H3
• InChIKey: NQHVONOTPRNDGH-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.21
LogP ≤ 5	9.24
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-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 140856458) is 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3N(c3cccc(N4c5ccc(C)cc5[Si](c5ccccc5)(c5ccccc5)c5cc(C)ccc54)c3)c3ccccc32)cc1.

What is the InChIKey of 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is NQHVONOTPRNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2Si2/c1-41-26-32-49(33-27-41)61(50-34-28-42(2)29-35-50)55-24-13-11-22-51(55)59(52-23-12-14-25-56(52)61)45-16-15-17-46(40-45)60-53-36-30-43(3)38-57(53)62(47-18-7-5-8-19-47,48-20-9-6-10-21-48)58-39-44(4)31-37-54(58)60/h5-40H,1-4H3.

What are the key properties of 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 829.21 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 140856458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).