3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile

C65H44N6Si2 — CID 171737240

About 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile

3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile (PubChem CID 171737240) has the molecular formula C65H44N6Si2 and a molecular weight of 965.28 g/mol. Its IUPAC name is 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile.

Molecular Properties

• Compound Name: 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile
• PubChem CID: 171737240
• Molecular Formula: C65H44N6Si2
• Molecular Weight: 965.28 g/mol
• Exact Mass: 964.32
• IUPAC Name: 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cc(C#N)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C65H44N6Si2/c1-67-50-42-49(44-58(45-50)73(54-30-14-5-15-31-54,55-32-16-6-17-33-55)56-34-18-7-19-35-56)64-68-63(69-65(70-64)71-61-38-22-20-36-59(61)60-37-21-23-39-62(60)71)48-40-47(46-66)41-57(43-48)72(51-24-8-2-9-25-51,52-26-10-3-11-27-52)53-28-12-4-13-29-53/h2-45H
• InChIKey: NPSOPCHCLKLWTJ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 71.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.28
LogP ≤ 5	9.48
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-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile?

The IUPAC name of 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile (CID 171737240) is 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile.

What is the SMILES notation for 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile?

The canonical SMILES for 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile is [C-]#[N+]c1cc(-c2nc(-c3cc(C#N)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile?

The InChIKey is NPSOPCHCLKLWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N6Si2/c1-67-50-42-49(44-58(45-50)73(54-30-14-5-15-31-54,55-32-16-6-17-33-55)56-34-18-7-19-35-56)64-68-63(69-65(70-64)71-61-38-22-20-36-59(61)60-37-21-23-39-62(60)71)48-40-47(46-66)41-57(43-48)72(51-24-8-2-9-25-51,52-26-10-3-11-27-52)53-28-12-4-13-29-53/h2-45H.

What are the key properties of 3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile?

3-[4-carbazol-9-yl-6-(3-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile has a molecular weight of 965.28 g/mol, XLogP of 9.48, 11 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-isocyano-5-triphenylsilylphenyl)-1,3,5-triazin-2-yl]-5-triphenylsilylbenzonitrile is sourced from PubChem (CID 171737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).