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

C61H50N4Si — CID 174105135

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

[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane (PubChem CID 174105135) has the molecular formula C61H50N4Si and a molecular weight of 867.19 g/mol. Its IUPAC name is [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-(3-phenylphenyl)pyrimidin-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-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 174105135
• Molecular Formula: C61H50N4Si
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.38
• IUPAC Name: [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccc(N6C7CC8CC(C7)CC6C8)cc54)nc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C61H50N4Si/c1-5-17-44(18-6-1)45-19-15-20-46(38-45)57-41-60(65-58-30-14-13-29-55(58)56-32-31-48(40-59(56)65)64-49-34-42-33-43(36-49)37-50(64)35-42)63-61(62-57)47-21-16-28-54(39-47)66(51-22-7-2-8-23-51,52-24-9-3-10-25-52)53-26-11-4-12-27-53/h1-32,38-43,49-50H,33-37H2
• InChIKey: OXDUWRRRWIQVPX-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	11.72
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-(3-phenylphenyl)pyrimidin-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-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane (CID 174105135) is [3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-(3-phenylphenyl)pyrimidin-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-(3-phenylphenyl)pyrimidin-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-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane is c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccc(N6C7CC8CC(C7)CC6C8)cc54)nc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2)cc1.

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

The InChIKey is OXDUWRRRWIQVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4Si/c1-5-17-44(18-6-1)45-19-15-20-46(38-45)57-41-60(65-58-30-14-13-29-55(58)56-32-31-48(40-59(56)65)64-49-34-42-33-43(36-49)37-50(64)35-42)63-61(62-57)47-21-16-28-54(39-47)66(51-22-7-2-8-23-51,52-24-9-3-10-25-52)53-26-11-4-12-27-53/h1-32,38-43,49-50H,33-37H2.

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

[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane has a molecular weight of 867.19 g/mol, XLogP of 11.72, 9 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-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 174105135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).