[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane

C52H39N7OSi — CID 168793053

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane (PubChem CID 168793053) has the molecular formula C52H39N7OSi and a molecular weight of 810.04 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 168793053
• Molecular Formula: C52H39N7OSi
• Molecular Weight: 810.04 g/mol
• Exact Mass: 809.32
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])(n1cccn1)C1(C([2H])([2H])n2cccn2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C52H39N7OSi/c1-3-18-39(19-4-1)61(40-20-5-2-6-21-40,41-22-13-17-38(35-41)58-46-27-10-11-28-47(46)59-45-26-9-8-25-44(45)55-51(58)59)49-30-14-24-43-50(49)60-48-29-12-7-23-42(48)52(43,36-56-33-15-31-53-56)37-57-34-16-32-54-57/h1-35H,36-37H2/i36D2,37D2
• InChIKey: BOXVUKQNIIKVEU-YBDXGLOESA-N
• XLogP: 7.99
• TPSA: 67.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane (CID 168793053) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane is [2H]C([2H])(n1cccn1)C1(C([2H])([2H])n2cccn2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane?

The InChIKey is BOXVUKQNIIKVEU-YBDXGLOESA-N. The full InChI is InChI=1S/C52H39N7OSi/c1-3-18-39(19-4-1)61(40-20-5-2-6-21-40,41-22-13-17-38(35-41)58-46-27-10-11-28-47(46)59-45-26-9-8-25-44(45)55-51(58)59)49-30-14-24-43-50(49)60-48-29-12-7-23-42(48)52(43,36-56-33-15-31-53-56)37-57-34-16-32-54-57/h1-35H,36-37H2/i36D2,37D2.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 810.04 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 168793053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).