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

C47H25N5O2 — CID 155648295

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

3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 155648295) has the molecular formula C47H25N5O2 and a molecular weight of 691.75 g/mol. Its IUPAC name is 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 155648295
• Molecular Formula: C47H25N5O2
• Molecular Weight: 691.75 g/mol
• Exact Mass: 691.20
• IUPAC Name: 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4ccc5c(c4)oc4cccc(-c6cccc7oc8ccccc8c67)c45)c3)n2)cc1
• InChI: InChI=1S/C47H25N5O2/c1-49-34-20-17-30(18-21-34)46-50-45(29-9-3-2-4-10-29)51-47(52-46)33-24-28(27-48)23-32(25-33)31-19-22-38-42(26-31)54-41-16-8-13-36(44(38)41)35-12-7-15-40-43(35)37-11-5-6-14-39(37)53-40/h2-26H
• InChIKey: BTKKYGGMJHTPMO-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 93.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.75
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 155648295) is 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4ccc5c(c4)oc4cccc(-c6cccc7oc8ccccc8c67)c45)c3)n2)cc1.

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

The InChIKey is BTKKYGGMJHTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N5O2/c1-49-34-20-17-30(18-21-34)46-50-45(29-9-3-2-4-10-29)51-47(52-46)33-24-28(27-48)23-32(25-33)31-19-22-38-42(26-31)54-41-16-8-13-36(44(38)41)35-12-7-15-40-43(35)37-11-5-6-14-39(37)53-40/h2-26H.

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

3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 691.75 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155648295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).