[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

C64H43N3OSi — CID 168836375

About [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 168836375) has the molecular formula C64H43N3OSi and a molecular weight of 898.15 g/mol. Its IUPAC name is [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 168836375
• Molecular Formula: C64H43N3OSi
• Molecular Weight: 898.15 g/mol
• Exact Mass: 897.32
• IUPAC Name: [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4cc(-c5cccc6c5oc5ccccc56)nc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)n4)c3)c2)cc1
• InChI: InChI=1S/C64H43N3OSi/c1-5-20-44(21-6-1)46-24-17-30-51(40-46)69(49-26-9-3-10-27-49,50-28-11-4-12-29-50)52-31-18-25-48(41-52)58-43-59(56-35-19-34-55-54-33-14-16-37-62(54)68-63(55)56)66-64(65-58)67-60-36-15-13-32-53(60)57-42-47(38-39-61(57)67)45-22-7-2-8-23-45/h1-43H
• InChIKey: SWDGCOUYFIOCAP-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.15
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 168836375) is [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4cc(-c5cccc6c5oc5ccccc56)nc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)n4)c3)c2)cc1.

What is the InChIKey of [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is SWDGCOUYFIOCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N3OSi/c1-5-20-44(21-6-1)46-24-17-30-51(40-46)69(49-26-9-3-10-27-49,50-28-11-4-12-29-50)52-31-18-25-48(41-52)58-43-59(56-35-19-34-55-54-33-14-16-37-62(54)68-63(55)56)66-64(65-58)67-60-36-15-13-32-53(60)57-42-47(38-39-61(57)67)45-22-7-2-8-23-45/h1-43H.

What are the key properties of [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

[3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 898.15 g/mol, XLogP of 13.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-dibenzofuran-4-yl-2-(3-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 168836375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).