cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane

C57H45N3Si2 — CID 165063137

About cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane

cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane (PubChem CID 165063137) has the molecular formula C57H45N3Si2 and a molecular weight of 828.18 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane.

Molecular Properties

• Compound Name: cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
• PubChem CID: 165063137
• Molecular Formula: C57H45N3Si2
• Molecular Weight: 828.18 g/mol
• Exact Mass: 827.32
• IUPAC Name: cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
• SMILES: C1=CC([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2)=CCC1
• InChI: InChI=1S/C57H45N3Si2/c1-8-24-44(25-9-1)55-58-56(45-26-22-40-53(42-45)61(47-28-10-2-11-29-47,48-30-12-3-13-31-48)49-32-14-4-15-33-49)60-57(59-55)46-27-23-41-54(43-46)62(50-34-16-5-17-35-50,51-36-18-6-19-37-51)52-38-20-7-21-39-52/h1-6,8-20,22-43H,7,21H2
• InChIKey: RNOVYAXHOYMIGE-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.18
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane?

The IUPAC name of cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane (CID 165063137) is cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane.

What is the SMILES notation for cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane?

The canonical SMILES for cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane is C1=CC([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)n3)c2)=CCC1.

What is the InChIKey of cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane?

The InChIKey is RNOVYAXHOYMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N3Si2/c1-8-24-44(25-9-1)55-58-56(45-26-22-40-53(42-45)61(47-28-10-2-11-29-47,48-30-12-3-13-31-48)49-32-14-4-15-33-49)60-57(59-55)46-27-23-41-54(43-46)62(50-34-16-5-17-35-50,51-36-18-6-19-37-51)52-38-20-7-21-39-52/h1-6,8-20,22-43H,7,21H2.

What are the key properties of cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane?

cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane has a molecular weight of 828.18 g/mol, XLogP of 8.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,5-dien-1-yl-diphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane is sourced from PubChem (CID 165063137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).