5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C70H54N6Si2 — CID 140793863

About 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 140793863) has the molecular formula C70H54N6Si2 and a molecular weight of 1035.42 g/mol. Its IUPAC name is 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 140793863
• Molecular Formula: C70H54N6Si2
• Molecular Weight: 1035.42 g/mol
• Exact Mass: 1034.39
• IUPAC Name: 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c(N4c5ccccc5[Si](C)(C)c5ccccc54)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc23)c2ccccc21
• InChI: InChI=1S/C70H54N6Si2/c1-77(2)65-37-21-17-33-59(65)75(60-34-18-22-38-66(60)77)63-43-51(69-71-55(47-25-9-5-10-26-47)45-56(72-69)48-27-11-6-12-28-48)42-54-53(63)41-52(70-73-57(49-29-13-7-14-30-49)46-58(74-70)50-31-15-8-16-32-50)44-64(54)76-61-35-19-23-39-67(61)78(3,4)68-40-24-20-36-62(68)76/h5-46H,1-4H3
• InChIKey: OMIXECSGDHIGJX-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.42
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 140793863) is 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c(N4c5ccccc5[Si](C)(C)c5ccccc54)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc23)c2ccccc21.

What is the InChIKey of 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is OMIXECSGDHIGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N6Si2/c1-77(2)65-37-21-17-33-59(65)75(60-34-18-22-38-66(60)77)63-43-51(69-71-55(47-25-9-5-10-26-47)45-56(72-69)48-27-11-6-12-28-48)42-54-53(63)41-52(70-73-57(49-29-13-7-14-30-49)46-58(74-70)50-31-15-8-16-32-50)44-64(54)76-61-35-19-23-39-67(61)78(3,4)68-40-24-20-36-62(68)76/h5-46H,1-4H3.

What are the key properties of 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 1035.42 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-3,7-bis(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 140793863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).