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

C40H24N4O — CID 153433567

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

2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 153433567) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 153433567
• Molecular Formula: C40H24N4O
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc3oc4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4c3c2)cc1
• InChI: InChI=1S/C40H24N4O/c1-41-33-20-16-27(17-21-33)32-19-23-37-35(25-32)34-24-31(18-22-36(34)45-37)26-12-14-30(15-13-26)40-43-38(28-8-4-2-5-9-28)42-39(44-40)29-10-6-3-7-11-29/h2-25H
• InChIKey: ABPDNGQYYQLPFL-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 153433567) is 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc3oc4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4c3c2)cc1.

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

The InChIKey is ABPDNGQYYQLPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O/c1-41-33-20-16-27(17-21-33)32-19-23-37-35(25-32)34-24-31(18-22-36(34)45-37)26-12-14-30(15-13-26)40-43-38(28-8-4-2-5-9-28)42-39(44-40)29-10-6-3-7-11-29/h2-25H.

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

2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 576.66 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-(4-isocyanophenyl)dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 153433567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).