trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane

C57H49N3Si2 — CID 176645481

About trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane

trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane (PubChem CID 176645481) has the molecular formula C57H49N3Si2 and a molecular weight of 832.21 g/mol. Its IUPAC name is trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• PubChem CID: 176645481
• Molecular Formula: C57H49N3Si2
• Molecular Weight: 832.21 g/mol
• Exact Mass: 831.35
• IUPAC Name: trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2nc(-c3ccc([Si](C)(C)C)cc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)c3)n2)cc1
• InChI: InChI=1S/C57H49N3Si2/c1-61(2,3)47-29-24-38(25-30-47)55-58-56(39-26-31-48(32-27-39)62(4,5)6)60-57(59-55)46-19-13-18-44(36-46)42-16-11-14-40(34-42)41-15-12-17-43(35-41)45-28-33-53-51-22-8-7-20-49(51)50-21-9-10-23-52(50)54(53)37-45/h7-37H,1-6H3
• InChIKey: KCPRQTRFRLVFDP-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.21
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The IUPAC name of trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane (CID 176645481) is trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane.

What is the SMILES notation for trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The canonical SMILES for trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane is C[Si](C)(C)c1ccc(-c2nc(-c3ccc([Si](C)(C)C)cc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)c3)n2)cc1.

What is the InChIKey of trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

The InChIKey is KCPRQTRFRLVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N3Si2/c1-61(2,3)47-29-24-38(25-30-47)55-58-56(39-26-31-48(32-27-39)62(4,5)6)60-57(59-55)46-19-13-18-44(36-46)42-16-11-14-40(34-42)41-15-12-17-43(35-41)45-28-33-53-51-22-8-7-20-49(51)50-21-9-10-23-52(50)54(53)37-45/h7-37H,1-6H3.

What are the key properties of trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane?

trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane has a molecular weight of 832.21 g/mol, XLogP of 14.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[4-(4-trimethylsilylphenyl)-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]silane is sourced from PubChem (CID 176645481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).