5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C68H52N2Si2 — CID 59220514

About 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 59220514) has the molecular formula C68H52N2Si2 and a molecular weight of 953.35 g/mol. Its IUPAC name is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 59220514
• Molecular Formula: C68H52N2Si2
• Molecular Weight: 953.35 g/mol
• Exact Mass: 952.37
• IUPAC Name: 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccccc5c4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4cccc(-c5cccc6ccccc56)c4)c3c2)c2ccccc21
• InChI: InChI=1S/C68H52N2Si2/c1-71(2)63-31-13-9-27-59(63)69(60-28-10-14-32-64(60)71)51-38-40-56-57(43-51)67(49-24-17-23-48(42-49)54-26-18-22-46-20-7-8-25-53(46)54)55-39-37-52(44-58(55)68(56)50-36-35-45-19-5-6-21-47(45)41-50)70-61-29-11-15-33-65(61)72(3,4)66-34-16-12-30-62(66)70/h5-44H,1-4H3
• InChIKey: XHRCKJASKKTJKM-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.35
LogP ≤ 5	16.51
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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 59220514) is 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2ccc3c(-c4ccc5ccccc5c4)c4cc(N5c6ccccc6[Si](C)(C)c6ccccc65)ccc4c(-c4cccc(-c5cccc6ccccc56)c4)c3c2)c2ccccc21.

What is the InChIKey of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is XHRCKJASKKTJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2Si2/c1-71(2)63-31-13-9-27-59(63)69(60-28-10-14-32-64(60)71)51-38-40-56-57(43-51)67(49-24-17-23-48(42-49)54-26-18-22-46-20-7-8-25-53(46)54)55-39-37-52(44-58(55)68(56)50-36-35-45-19-5-6-21-47(45)41-50)70-61-29-11-15-33-65(61)72(3,4)66-34-16-12-30-62(66)70/h5-44H,1-4H3.

What are the key properties of 5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 953.35 g/mol, XLogP of 16.51, 5 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-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 59220514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).