2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium

C51H32N3O+ — CID 142352985

About 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium

2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium (PubChem CID 142352985) has the molecular formula C51H32N3O+ and a molecular weight of 702.84 g/mol. Its IUPAC name is 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium.

Molecular Properties

• Compound Name: 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium
• PubChem CID: 142352985
• Molecular Formula: C51H32N3O+
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.25
• IUPAC Name: 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)c3)nc(-c3ccccc3)[nH+]2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)37-18-11-17-36(29-37)38-23-12-24-47-48(38)45-31-35(26-28-46(45)55-47)34-25-27-43-41-21-8-7-19-39(41)40-20-9-10-22-42(40)44(43)30-34/h1-31H/p+1
• InChIKey: FUGGLTXDVSVPOU-UHFFFAOYSA-O
• XLogP: 12.98
• TPSA: 53.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	12.98
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 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium?

The IUPAC name of 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium (CID 142352985) is 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium.

What is the SMILES notation for 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium?

The canonical SMILES for 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium is c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)c3)nc(-c3ccccc3)[nH+]2)cc1.

What is the InChIKey of 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium?

The InChIKey is FUGGLTXDVSVPOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)37-18-11-17-36(29-37)38-23-12-24-47-48(38)45-31-35(26-28-46(45)55-47)34-25-27-43-41-21-8-7-19-39(41)40-20-9-10-22-42(40)44(43)30-34/h1-31H/p+1.

What are the key properties of 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium?

2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium has a molecular weight of 702.84 g/mol, XLogP of 12.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diphenyl-4-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazin-1-ium is sourced from PubChem (CID 142352985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).