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

C50H30N6O — CID 157223333

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

2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 157223333) has the molecular formula C50H30N6O and a molecular weight of 730.83 g/mol. Its IUPAC name is 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 157223333
• Molecular Formula: C50H30N6O
• Molecular Weight: 730.83 g/mol
• Exact Mass: 730.25
• IUPAC Name: 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-c2cc(-c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C50H30N6O/c1-51-42-23-12-11-20-38(42)32-24-26-33(27-25-32)43-31-44(53-47(52-43)34-14-5-2-6-15-34)41-22-13-21-40-39-29-28-37(30-45(39)57-46(40)41)50-55-48(35-16-7-3-8-17-35)54-49(56-50)36-18-9-4-10-19-36/h2-31H
• InChIKey: ANXBMRRSOIYREA-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 81.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.83
LogP ≤ 5	12.78
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 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 157223333) is 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1ccc(-c2cc(-c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is ANXBMRRSOIYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6O/c1-51-42-23-12-11-20-38(42)32-24-26-33(27-25-32)43-31-44(53-47(52-43)34-14-5-2-6-15-34)41-22-13-21-40-39-29-28-37(30-45(39)57-46(40)41)50-55-48(35-16-7-3-8-17-35)54-49(56-50)36-18-9-4-10-19-36/h2-31H.

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

2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 730.83 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[4-(2-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 157223333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).