[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane

C53H39N5OSSi — CID 162065529

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane (PubChem CID 162065529) has the molecular formula C53H39N5OSSi and a molecular weight of 824.09 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane
• PubChem CID: 162065529
• Molecular Formula: C53H39N5OSSi
• Molecular Weight: 824.09 g/mol
• Exact Mass: 823.28
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane
• SMILES: [2H]C([2H])(c1cscn1)C1(CC2=CCC=N2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C53H39N5OSSi/c1-3-18-40(19-4-1)61(41-20-5-2-6-21-41,42-22-13-17-39(32-42)57-47-27-10-11-28-48(47)58-46-26-9-8-25-45(46)56-52(57)58)50-30-14-24-44-51(50)59-49-29-12-7-23-43(49)53(44,33-37-16-15-31-54-37)34-38-35-60-36-55-38/h1-14,16-32,35-36H,15,33-34H2/i34D2
• InChIKey: GGVNKMNSZFOZGV-IDMOMOHXSA-N
• XLogP: 9.65
• TPSA: 56.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane (CID 162065529) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane is [2H]C([2H])(c1cscn1)C1(CC2=CCC=N2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane?

The InChIKey is GGVNKMNSZFOZGV-IDMOMOHXSA-N. The full InChI is InChI=1S/C53H39N5OSSi/c1-3-18-40(19-4-1)61(41-20-5-2-6-21-41,42-22-13-17-39(32-42)57-47-27-10-11-28-48(47)58-46-26-9-8-25-45(46)56-52(57)58)50-30-14-24-44-51(50)59-49-29-12-7-23-43(49)53(44,33-37-16-15-31-54-37)34-38-35-60-36-55-38/h1-14,16-32,35-36H,15,33-34H2/i34D2.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane has a molecular weight of 824.09 g/mol, XLogP of 9.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9-[dideuterio(1,3-thiazol-4-yl)methyl]-9-(3H-pyrrol-5-ylmethyl)xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 162065529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).