[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane

C78H55N7OSi — CID 168793198

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane (PubChem CID 168793198) has the molecular formula C78H55N7OSi and a molecular weight of 1138.46 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 168793198
• Molecular Formula: C78H55N7OSi
• Molecular Weight: 1138.46 g/mol
• Exact Mass: 1137.45
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])(c1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1(C([2H])([2H])c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C78H55N7OSi/c1-7-27-54(28-8-1)65-50-66(55-29-9-2-10-30-55)80-74(79-65)52-78(53-75-81-67(56-31-11-3-12-32-56)51-68(82-75)57-33-13-4-14-34-57)62-41-19-24-47-72(62)86-76-63(78)42-26-48-73(76)87(59-36-15-5-16-37-59,60-38-17-6-18-39-60)61-40-25-35-58(49-61)84-70-45-22-23-46-71(70)85-69-44-21-20-43-64(69)83-77(84)85/h1-51H,52-53H2/i52D2,53D2
• InChIKey: JSCFVASDOVAZET-BHEOIQTQSA-N
• XLogP: 14.93
• TPSA: 83.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.46
LogP ≤ 5	14.93
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-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane (CID 168793198) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane is [2H]C([2H])(c1nc(-c2ccccc2)cc(-c2ccccc2)n1)C1(C([2H])([2H])c2nc(-c3ccccc3)cc(-c3ccccc3)n2)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-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane?

The InChIKey is JSCFVASDOVAZET-BHEOIQTQSA-N. The full InChI is InChI=1S/C78H55N7OSi/c1-7-27-54(28-8-1)65-50-66(55-29-9-2-10-30-55)80-74(79-65)52-78(53-75-81-67(56-31-11-3-12-32-56)51-68(82-75)57-33-13-4-14-34-57)62-41-19-24-47-72(62)86-76-63(78)42-26-48-73(76)87(59-36-15-5-16-37-59,60-38-17-6-18-39-60)61-40-25-35-58(49-61)84-70-45-22-23-46-71(70)85-69-44-21-20-43-64(69)83-77(84)85/h1-51H,52-53H2/i52D2,53D2.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 1138.46 g/mol, XLogP of 14.93, 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[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 168793198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).