[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane

C54H52F3N3OSi3 — CID 162146930

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane (PubChem CID 162146930) has the molecular formula C54H52F3N3OSi3 and a molecular weight of 904.31 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 162146930
• Molecular Formula: C54H52F3N3OSi3
• Molecular Weight: 904.31 g/mol
• Exact Mass: 903.36
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane
• SMILES: [2H][Si]([2H])(CC(C)(C)C)C1([Si]([2H])([2H])CC(C)(C)C(F)(F)F)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C54H52F3N3OSi3/c1-51(2,3)35-62-53(63-36-52(4,5)54(55,56)57)41-26-12-17-32-47(41)61-49-42(53)27-19-33-48(49)64(38-21-8-6-9-22-38,39-23-10-7-11-24-39)40-25-18-20-37(34-40)59-45-30-15-16-31-46(45)60-44-29-14-13-28-43(44)58-50(59)60/h6-34H,35-36,62-63H2,1-5H3/i62D2,63D2
• InChIKey: PEKBNFOSUBZCFD-TZMYOFOJSA-N
• XLogP: 9.92
• TPSA: 31.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.31
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane (CID 162146930) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane.

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

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane is [2H][Si]([2H])(CC(C)(C)C)C1([Si]([2H])([2H])CC(C)(C)C(F)(F)F)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.

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

The InChIKey is PEKBNFOSUBZCFD-TZMYOFOJSA-N. The full InChI is InChI=1S/C54H52F3N3OSi3/c1-51(2,3)35-62-53(63-36-52(4,5)54(55,56)57)41-26-12-17-32-47(41)61-49-42(53)27-19-33-48(49)64(38-21-8-6-9-22-38,39-23-10-7-11-24-39)40-25-18-20-37(34-40)59-45-30-15-16-31-46(45)60-44-29-14-13-28-43(44)58-50(59)60/h6-34H,35-36,62-63H2,1-5H3/i62D2,63D2.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 904.31 g/mol, XLogP of 9.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(2,2-dimethylpropyl)silyl]-9-[dideuterio-(3,3,3-trifluoro-2,2-dimethylpropyl)silyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 162146930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).