[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane

C60H38N8OSi — CID 168826547

About [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane

[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane (PubChem CID 168826547) has the molecular formula C60H38N8OSi and a molecular weight of 915.11 g/mol. Its IUPAC name is [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane.

Molecular Properties

• Compound Name: [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane
• PubChem CID: 168826547
• Molecular Formula: C60H38N8OSi
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.29
• IUPAC Name: [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5n5c6ccccc6nc45)n3)c2)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C60H38N8OSi/c1-3-20-40(21-4-1)70(41-22-5-2-6-23-41,55-36-18-26-44-43-25-7-16-35-54(43)69-57(44)55)42-24-17-19-39(37-42)47-38-56(67-52-33-14-12-31-50(52)65-48-29-10-8-27-45(48)62-59(65)67)64-58(61-47)68-53-34-15-13-32-51(53)66-49-30-11-9-28-46(49)63-60(66)68/h1-38H
• InChIKey: ZXJSIMPZPALHRG-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 83.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane?

The IUPAC name of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane (CID 168826547) is [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane.

What is the SMILES notation for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane?

The canonical SMILES for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5n5c6ccccc6nc45)n3)c2)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane?

The InChIKey is ZXJSIMPZPALHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N8OSi/c1-3-20-40(21-4-1)70(41-22-5-2-6-23-41,55-36-18-26-44-43-25-7-16-35-54(43)69-57(44)55)42-24-17-19-39(37-42)47-38-56(67-52-33-14-12-31-50(52)65-48-29-10-8-27-45(48)62-59(65)67)64-58(61-47)68-53-34-15-13-32-51(53)66-49-30-11-9-28-46(49)63-60(66)68/h1-38H.

What are the key properties of [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane?

[3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane has a molecular weight of 915.11 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]phenyl]-dibenzofuran-4-yl-diphenylsilane is sourced from PubChem (CID 168826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).