[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane

C55H46N4Si — CID 174105132

About [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane

[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane (PubChem CID 174105132) has the molecular formula C55H46N4Si and a molecular weight of 791.09 g/mol. Its IUPAC name is [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 174105132
• Molecular Formula: C55H46N4Si
• Molecular Weight: 791.09 g/mol
• Exact Mass: 790.35
• IUPAC Name: [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4ccc(N5C6CC7CC(C6)CC5C7)cc43)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C55H46N4Si/c1-5-16-40(17-6-1)51-37-54(59-52-27-14-13-26-49(52)50-29-28-42(36-53(50)59)58-43-31-38-30-39(33-43)34-44(58)32-38)57-55(56-51)41-18-15-25-48(35-41)60(45-19-7-2-8-20-45,46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-29,35-39,43-44H,30-34H2
• InChIKey: FOBNYYKOKRRYFP-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.09
LogP ≤ 5	10.05
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-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane (CID 174105132) is [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane is c1ccc(-c2cc(-n3c4ccccc4c4ccc(N5C6CC7CC(C6)CC5C7)cc43)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1.

What is the InChIKey of [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane?

The InChIKey is FOBNYYKOKRRYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4Si/c1-5-16-40(17-6-1)51-37-54(59-52-27-14-13-26-49(52)50-29-28-42(36-53(50)59)58-43-31-38-30-39(33-43)34-44(58)32-38)57-55(56-51)41-18-15-25-48(35-41)60(45-19-7-2-8-20-45,46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-29,35-39,43-44H,30-34H2.

What are the key properties of [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane?

[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane has a molecular weight of 791.09 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 174105132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).