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

C54H45N5OS2Si3 — CID 167413434

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane (PubChem CID 167413434) has the molecular formula C54H45N5OS2Si3 and a molecular weight of 940.45 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 167413434
• Molecular Formula: C54H45N5OS2Si3
• Molecular Weight: 940.45 g/mol
• Exact Mass: 939.31
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])([2H])[Si](c1nccs1)(C([2H])([2H])[2H])C1([Si](c2nccs2)(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C54H45N5OS2Si3/c1-63(2,52-55-33-35-61-52)54(64(3,4)53-56-34-36-62-53)42-25-11-16-31-48(42)60-50-43(54)26-18-32-49(50)65(39-20-7-5-8-21-39,40-22-9-6-10-23-40)41-24-17-19-38(37-41)58-46-29-14-15-30-47(46)59-45-28-13-12-27-44(45)57-51(58)59/h5-37H,1-4H3/i1D3,2D3,3D3,4D3
• InChIKey: VVZXQQSIRLKYMN-MGKWXGLJSA-N
• XLogP: 9.42
• TPSA: 57.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.45
LogP ≤ 5	9.42
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[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane (CID 167413434) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane.

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

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane is [2H]C([2H])([2H])[Si](c1nccs1)(C([2H])([2H])[2H])C1([Si](c2nccs2)(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.

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

The InChIKey is VVZXQQSIRLKYMN-MGKWXGLJSA-N. The full InChI is InChI=1S/C54H45N5OS2Si3/c1-63(2,52-55-33-35-61-52)54(64(3,4)53-56-34-36-62-53)42-25-11-16-31-48(42)60-50-43(54)26-18-32-49(50)65(39-20-7-5-8-21-39,40-22-9-6-10-23-40)41-24-17-19-38(37-41)58-46-29-14-15-30-47(46)59-45-28-13-12-27-44(45)57-51(58)59/h5-37H,1-4H3/i1D3,2D3,3D3,4D3.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 940.45 g/mol, XLogP of 9.42, 13 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[1,3-thiazol-2-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 167413434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).