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

C52H37N5OS2Si — CID 174068621

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane (PubChem CID 174068621) has the molecular formula C52H37N5OS2Si and a molecular weight of 840.12 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane
• PubChem CID: 174068621
• Molecular Formula: C52H37N5OS2Si
• Molecular Weight: 840.12 g/mol
• Exact Mass: 839.22
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2cccc3c2Oc2ccccc2C3(Cc2nccs2)Cc2nccs2)cc1
• InChI: InChI=1S/C52H37N5OS2Si/c1-3-16-37(17-4-1)61(38-18-5-2-6-19-38,39-20-13-15-36(33-39)56-44-25-10-11-26-45(44)57-43-24-9-8-23-42(43)55-51(56)57)47-28-14-22-41-50(47)58-46-27-12-7-21-40(46)52(41,34-48-53-29-31-59-48)35-49-54-30-32-60-49/h1-33H,34-35H2
• InChIKey: LLGFJGFPRKTWHY-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 57.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.12
LogP ≤ 5	9.60
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-ylmethyl)xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane (CID 174068621) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)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-ylmethyl)xanthen-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2cccc3c2Oc2ccccc2C3(Cc2nccs2)Cc2nccs2)cc1.

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

The InChIKey is LLGFJGFPRKTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N5OS2Si/c1-3-16-37(17-4-1)61(38-18-5-2-6-19-38,39-20-13-15-36(33-39)56-44-25-10-11-26-45(44)57-43-24-9-8-23-42(43)55-51(56)57)47-28-14-22-41-50(47)58-46-27-12-7-21-40(46)52(41,34-48-53-29-31-59-48)35-49-54-30-32-60-49/h1-33H,34-35H2.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane has a molecular weight of 840.12 g/mol, XLogP of 9.60, 9 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-ylmethyl)xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 174068621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).