[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

C64H41N7Si — CID 169282027

About [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane

[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (PubChem CID 169282027) has the molecular formula C64H41N7Si and a molecular weight of 936.17 g/mol. Its IUPAC name is [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• PubChem CID: 169282027
• Molecular Formula: C64H41N7Si
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.32
• IUPAC Name: [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)n1
• InChI: InChI=1S/C64H41N7Si/c1-65-44-35-39-60-54(41-44)52-27-13-17-31-58(52)70(60)63-66-62(43-33-37-49(38-34-43)72(46-19-5-2-6-20-46,47-21-7-3-8-22-47)48-23-9-4-10-24-48)67-64(68-63)71-59-32-18-14-28-53(59)55-42-45(36-40-61(55)71)69-56-29-15-11-25-50(56)51-26-12-16-30-57(51)69/h2-42H
• InChIKey: WEXKAKAUJJGDEA-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 57.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane (CID 169282027) is [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane.

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

The canonical SMILES for [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)n1.

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

The InChIKey is WEXKAKAUJJGDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N7Si/c1-65-44-35-39-60-54(41-44)52-27-13-17-31-58(52)70(60)63-66-62(43-33-37-49(38-34-43)72(46-19-5-2-6-20-46,47-21-7-3-8-22-47)48-23-9-4-10-24-48)67-64(68-63)71-59-32-18-14-28-53(59)55-42-45(36-40-61(55)71)69-56-29-15-11-25-50(56)51-26-12-16-30-57(51)69/h2-42H.

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

[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane has a molecular weight of 936.17 g/mol, XLogP of 12.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-isocyanocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 169282027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).