3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

C53H30N6S — CID 155628088

About 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 155628088) has the molecular formula C53H30N6S and a molecular weight of 782.93 g/mol. Its IUPAC name is 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 155628088
• Molecular Formula: C53H30N6S
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.23
• IUPAC Name: 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C53H30N6S/c1-55-39-28-33(32-54)27-38(29-39)36-23-25-47-44(30-36)41-17-8-10-21-46(41)59(47)48-26-24-37(40-19-12-20-43-42-18-9-11-22-49(42)60-50(40)43)31-45(48)53-57-51(34-13-4-2-5-14-34)56-52(58-53)35-15-6-3-7-16-35/h2-31H
• InChIKey: HKYZWBCVYBGQAT-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 71.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 155628088) is 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is HKYZWBCVYBGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6S/c1-55-39-28-33(32-54)27-38(29-39)36-23-25-47-44(30-36)41-17-8-10-21-46(41)59(47)48-26-24-37(40-19-12-20-43-42-18-9-11-22-49(42)60-50(40)43)31-45(48)53-57-51(34-13-4-2-5-14-34)56-52(58-53)35-15-6-3-7-16-35/h2-31H.

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

3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 782.93 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 155628088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).