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

C53H44N6O3Si3 — CID 161018352

IUPAC[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane
SMILES[2H]C([2H])([2H])[Si](C)(c1ncco1)C1([Si](c2ncno2)(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C53H44N6O3Si3/c1-63(2,51-54-33-34-60-51)53(64(3,4)52-55-36-56-62-52)41-25-11-16-31-47(41)61-49-42(53)26-18-32-48(49)65(38-20-7-5-8-21-38,39-22-9-6-10-23-39)40-24-17-19-37(35-40)58-45-29-14-15-30-46(45)59-44-28-13-12-27-43(44)57-50(58)59/h5-36H,1-4H3/i1D3,3D3,4D3
InChIKeyGXJYVMHSSSWOBG-MXOMHCEVSA-N
MW906.29 g/mol
LogP7.88
Rot. Bonds12

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane (PubChem CID 161018352) has the molecular formula C53H44N6O3Si3 and a molecular weight of 906.29 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

Compound Name[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane
PubChem CID161018352
Molecular FormulaC53H44N6O3Si3
Molecular Weight906.29 g/mol
Exact Mass905.33
IUPAC Name[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane
SMILES[2H]C([2H])([2H])[Si](C)(c1ncco1)C1([Si](c2ncno2)(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C53H44N6O3Si3/c1-63(2,51-54-33-34-60-51)53(64(3,4)52-55-36-56-62-52)41-25-11-16-31-47(41)61-49-42(53)26-18-32-48(49)65(38-20-7-5-8-21-38,39-22-9-6-10-23-39)40-24-17-19-37(35-40)58-45-29-14-15-30-46(45)59-44-28-13-12-27-43(44)57-50(58)59/h5-36H,1-4H3/i1D3,3D3,4D3
InChIKeyGXJYVMHSSSWOBG-MXOMHCEVSA-N
XLogP7.88
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.29
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane with MolForge

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Related Compounds

[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
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane
CID 174068674
CID 174068643
CID 174068643
CID 174068644
CID 174068644
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenylsilane
CID 168793112
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane
CID 174068621
[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
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio(pyrazol-1-yl)methyl]xanthen-4-yl]-diphenylsilane
CID 168793053
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[10,10-bis[tris(trideuteriomethyl)silyl]benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
CID 168793011
[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
[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
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
CID 168793064

Frequently Asked Questions

What is the IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane?
The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane (CID 161018352) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane.
What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane?
The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane is [2H]C([2H])([2H])[Si](C)(c1ncco1)C1([Si](c2ncno2)(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-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane?
The InChIKey is GXJYVMHSSSWOBG-MXOMHCEVSA-N. The full InChI is InChI=1S/C53H44N6O3Si3/c1-63(2,51-54-33-34-60-51)53(64(3,4)52-55-36-56-62-52)41-25-11-16-31-47(41)61-49-42(53)26-18-32-48(49)65(38-20-7-5-8-21-38,39-22-9-6-10-23-39)40-24-17-19-37(35-40)58-45-29-14-15-30-46(45)59-44-28-13-12-27-43(44)57-50(58)59/h5-36H,1-4H3/i1D3,3D3,4D3.
What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane?
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 906.29 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[methyl-(1,3-oxazol-2-yl)-(trideuteriomethyl)silyl]-9-[1,2,4-oxadiazol-5-yl-bis(trideuteriomethyl)silyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 161018352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).