[3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

C58H38N6Si — CID 168836332

About [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 168836332) has the molecular formula C58H38N6Si and a molecular weight of 847.07 g/mol. Its IUPAC name is [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 168836332
• Molecular Formula: C58H38N6Si
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.29
• IUPAC Name: [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)c2)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C58H38N6Si/c1-59-43-35-36-55-51(39-43)50-31-13-16-34-54(50)64(55)58-61-56(60-57(62-58)63-52-32-14-11-29-48(52)49-30-12-15-33-53(49)63)42-22-18-28-47(38-42)65(44-23-7-3-8-24-44,45-25-9-4-10-26-45)46-27-17-21-41(37-46)40-19-5-2-6-20-40/h2-39H
• InChIKey: LPEHJRIHSKLSNK-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 168836332) is [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)c2)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is LPEHJRIHSKLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N6Si/c1-59-43-35-36-55-51(39-43)50-31-13-16-34-54(50)64(55)58-61-56(60-57(62-58)63-52-32-14-11-29-48(52)49-30-12-15-33-53(49)63)42-22-18-28-47(38-42)65(44-23-7-3-8-24-44,45-25-9-4-10-26-45)46-27-17-21-41(37-46)40-19-5-2-6-20-40/h2-39H.

What are the key properties of [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane?

[3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 847.07 g/mol, XLogP of 11.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-carbazol-9-yl-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 168836332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).