[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

C58H40N4Si — CID 168836396

About [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 168836396) has the molecular formula C58H40N4Si and a molecular weight of 821.07 g/mol. Its IUPAC name is [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 168836396
• Molecular Formula: C58H40N4Si
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.30
• IUPAC Name: [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)c2)cc1
• InChI: InChI=1S/C58H40N4Si/c1-4-20-41(21-5-1)42-22-18-28-46(38-42)63(44-24-6-2-7-25-44,45-26-8-3-9-27-45)47-29-19-23-43(39-47)52-40-57(61-53-34-14-10-30-48(53)49-31-11-15-35-54(49)61)60-58(59-52)62-55-36-16-12-32-50(55)51-33-13-17-37-56(51)62/h1-40H
• InChIKey: DBOPXZKJGAWMDX-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	11.38
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-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 168836396) is [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

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

The canonical SMILES for [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4cc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)c2)cc1.

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

The InChIKey is DBOPXZKJGAWMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4Si/c1-4-20-41(21-5-1)42-22-18-28-46(38-42)63(44-24-6-2-7-25-44,45-26-8-3-9-27-45)47-29-19-23-43(39-47)52-40-57(61-53-34-14-10-30-48(53)49-31-11-15-35-54(49)61)60-58(59-52)62-55-36-16-12-32-50(55)51-33-13-17-37-56(51)62/h1-40H.

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

[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 821.07 g/mol, XLogP of 11.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 168836396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).