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

C56H55N3OSi — CID 158938346

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane (PubChem CID 158938346) has the molecular formula C56H55N3OSi and a molecular weight of 830.26 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 158938346
• Molecular Formula: C56H55N3OSi
• Molecular Weight: 830.26 g/mol
• Exact Mass: 829.51
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])([2H])C(C)(CC([2H])([2H])C1(C([2H])([2H])CC(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1)C([2H])([2H])[2H]
• InChI: InChI=1S/C56H55N3OSi/c1-54(2,3)35-37-56(38-36-55(4,5)6)44-27-13-18-33-50(44)60-52-45(56)28-20-34-51(52)61(41-22-9-7-10-23-41,42-24-11-8-12-25-42)43-26-19-21-40(39-43)58-48-31-16-17-32-49(48)59-47-30-15-14-29-46(47)57-53(58)59/h7-34,39H,35-38H2,1-6H3/i1D3,2D3,4D3,5D3,37D2,38D2
• InChIKey: DQIVISPSQZHOGL-HQHPCHIFSA-N
• XLogP: 11.85
• TPSA: 31.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.26
LogP ≤ 5	11.85
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]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane (CID 158938346) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane.

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

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

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

The InChIKey is DQIVISPSQZHOGL-HQHPCHIFSA-N. The full InChI is InChI=1S/C56H55N3OSi/c1-54(2,3)35-37-56(38-36-55(4,5)6)44-27-13-18-33-50(44)60-52-45(56)28-20-34-51(52)61(41-22-9-7-10-23-41,42-24-11-8-12-25-42)43-26-19-21-40(39-43)58-48-31-16-17-32-49(48)59-47-30-15-14-29-46(47)57-53(58)59/h7-34,39H,35-38H2,1-6H3/i1D3,2D3,4D3,5D3,37D2,38D2.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 830.26 g/mol, XLogP of 11.85, 9 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]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 158938346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).