2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

C41H23N5O — CID 140963207

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (PubChem CID 140963207) has the molecular formula C41H23N5O and a molecular weight of 601.67 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
• PubChem CID: 140963207
• Molecular Formula: C41H23N5O
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)cc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12
• InChI: InChI=1S/C41H23N5O/c1-43-35-21-11-10-19-31(35)33-23-29(30-18-9-8-17-28(30)25-42)24-34-37-32(20-12-22-36(37)47-38(33)34)41-45-39(26-13-4-2-5-14-26)44-40(46-41)27-15-6-3-7-16-27/h2-24H
• InChIKey: JFVMDGWOKJDREO-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 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile?

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile (CID 140963207) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile.

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

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2C#N)cc2c1oc1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c12.

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

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

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-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 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile is sourced from PubChem (CID 140963207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).