2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile

C59H34N6S — CID 155628197

About 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile

2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile (PubChem CID 155628197) has the molecular formula C59H34N6S and a molecular weight of 859.03 g/mol. Its IUPAC name is 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
• PubChem CID: 155628197
• Molecular Formula: C59H34N6S
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.26
• IUPAC Name: 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C59H34N6S/c1-61-51-25-12-10-21-44(51)41-28-31-47-46-30-27-40(43-20-9-8-19-42(43)36-60)34-53(46)65(54(47)35-41)52-32-29-39(45-23-14-24-49-48-22-11-13-26-55(48)66-56(45)49)33-50(52)59-63-57(37-15-4-2-5-16-37)62-58(64-59)38-17-6-3-7-18-38/h2-35H
• InChIKey: IPZKKFZWTYTLDD-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 71.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	15.76
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 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The IUPAC name of 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile (CID 155628197) is 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile.

What is the SMILES notation for 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The canonical SMILES for 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3ccc(-c4cccc5c4sc4ccccc45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

The InChIKey is IPZKKFZWTYTLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N6S/c1-61-51-25-12-10-21-44(51)41-28-31-47-46-30-27-40(43-20-9-8-19-42(43)36-60)34-53(46)65(54(47)35-41)52-32-29-39(45-23-14-24-49-48-22-11-13-26-55(48)66-56(45)49)33-50(52)59-63-57(37-15-4-2-5-16-37)62-58(64-59)38-17-6-3-7-18-38/h2-35H.

What are the key properties of 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile?

2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile has a molecular weight of 859.03 g/mol, XLogP of 15.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-isocyanophenyl)carbazol-2-yl]benzonitrile is sourced from PubChem (CID 155628197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).