2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine

C45H29N3O — CID 167008294

About 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 167008294) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 167008294
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: C1=CCC(c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)C=C1
• InChI: InChI=1S/C45H29N3O/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)37-20-11-21-41-42(37)39-27-31(23-25-40(39)49-41)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)38(36)26-30/h1-14,16-27,29H,15H2
• InChIKey: KCSVZYDVKOWLQD-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine (CID 167008294) is 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine is C1=CCC(c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)C=C1.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is KCSVZYDVKOWLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)37-20-11-21-41-42(37)39-27-31(23-25-40(39)49-41)30-22-24-36-34-18-8-7-16-32(34)33-17-9-10-19-35(33)38(36)26-30/h1-14,16-27,29H,15H2.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 167008294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).