4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C53H30N6O — CID 155232747

About 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 155232747) has the molecular formula C53H30N6O and a molecular weight of 766.86 g/mol. Its IUPAC name is 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155232747
• Molecular Formula: C53H30N6O
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.25
• IUPAC Name: 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4oc5ccccc5c34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C53H30N6O/c54-31-33-22-25-39(38(28-33)32-55)36-23-26-46-43(29-36)41-16-7-9-19-45(41)59(46)47-27-24-37(40-18-11-21-49-50(40)42-17-8-10-20-48(42)60-49)30-44(47)53-57-51(34-12-3-1-4-13-34)56-52(58-53)35-14-5-2-6-15-35/h1-30H
• InChIKey: PSBPFWJFFMSUQI-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 104.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 155232747) is 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cccc4oc5ccccc5c34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

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

The InChIKey is PSBPFWJFFMSUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6O/c54-31-33-22-25-39(38(28-33)32-55)36-23-26-46-43(29-36)41-16-7-9-19-45(41)59(46)47-27-24-37(40-18-11-21-49-50(40)42-17-8-10-20-48(42)60-49)30-44(47)53-57-51(34-12-3-1-4-13-34)56-52(58-53)35-14-5-2-6-15-35/h1-30H.

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

4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 766.86 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155232747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).