4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine

C46H30N2O — CID 134198873

About 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine

4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine (PubChem CID 134198873) has the molecular formula C46H30N2O and a molecular weight of 626.76 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
• PubChem CID: 134198873
• Molecular Formula: C46H30N2O
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.24
• IUPAC Name: 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
• SMILES: C1=CCC(c2cc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)C=C1
• InChI: InChI=1S/C46H30N2O/c1-3-12-29(13-4-1)41-28-42(30-14-5-2-6-15-30)48-46(47-41)38-20-11-21-44-45(38)40-27-32(23-25-43(40)49-44)31-22-24-37-35-18-8-7-16-33(35)34-17-9-10-19-36(34)39(37)26-31/h1-14,16-28,30H,15H2
• InChIKey: MPWRMRNUPZIWMW-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine?

The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine (CID 134198873) is 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine.

What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine?

The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine is C1=CCC(c2cc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)C=C1.

What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine?

The InChIKey is MPWRMRNUPZIWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O/c1-3-12-29(13-4-1)41-28-42(30-14-5-2-6-15-30)48-46(47-41)38-20-11-21-44-45(38)40-27-32(23-25-43(40)49-44)31-22-24-37-35-18-8-7-16-33(35)34-17-9-10-19-36(34)39(37)26-31/h1-14,16-28,30H,15H2.

What are the key properties of 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine?

4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine has a molecular weight of 626.76 g/mol, XLogP of 12.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine is sourced from PubChem (CID 134198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).