3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

C41H23N5O — CID 140963211

About 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (PubChem CID 140963211) has the molecular formula C41H23N5O and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
• PubChem CID: 140963211
• Molecular Formula: C41H23N5O
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.19
• IUPAC Name: 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3cccc(C#N)c3)cc3c2oc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)c1
• InChI: InChI=1S/C41H23N5O/c1-43-33-17-9-16-30(21-33)34-23-32(29-15-8-10-26(20-29)25-42)24-36-35-22-31(18-19-37(35)47-38(34)36)41-45-39(27-11-4-2-5-12-27)44-40(46-41)28-13-6-3-7-14-28/h2-24H
• InChIKey: XJPPDFGKTQVLON-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 79.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?

The IUPAC name of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (CID 140963211) is 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.

What is the SMILES notation for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?

The canonical SMILES for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3cccc(C#N)c3)cc3c2oc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc23)c1.

What is the InChIKey of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?

The InChIKey is XJPPDFGKTQVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5O/c1-43-33-17-9-16-30(21-33)34-23-32(29-15-8-10-26(20-29)25-42)24-36-35-22-31(18-19-37(35)47-38(34)36)41-45-39(27-11-4-2-5-12-27)44-40(46-41)28-13-6-3-7-14-28/h2-24H.

What are the key properties of 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?

3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile has a molecular weight of 601.67 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is sourced from PubChem (CID 140963211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).