2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C40H24N4O — CID 168774576

About 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 168774576) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• PubChem CID: 168774576
• Molecular Formula: C40H24N4O
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1
• InChI: InChI=1S/C40H24N4O/c1-41-34-20-9-8-18-31(34)28-16-10-17-29(24-28)39-42-38(27-14-6-3-7-15-27)43-40(44-39)30-22-23-33-36(25-30)45-35-21-11-19-32(37(33)35)26-12-4-2-5-13-26/h2-25H
• InChIKey: CSCOEGOPIRZGNZ-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-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 168774576) is 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1.

What is the InChIKey of 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

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

What are the key properties of 2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?

2-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-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-[3-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 168774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).