2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine

C45H31N3 — CID 135247456

About 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine

2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 135247456) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
• PubChem CID: 135247456
• Molecular Formula: C45H31N3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3ccccc3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C45H31N3/c1-3-13-32(14-4-1)43-46-44(33-15-5-2-6-16-33)48-45(47-43)41-22-12-7-17-35(41)31-25-23-30(24-26-31)34-27-28-40-38-20-9-8-18-36(38)37-19-10-11-21-39(37)42(40)29-34/h1-29,45H,(H,46,47,48)
• InChIKey: HIDBTRHOLAYKBY-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
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-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine (CID 135247456) is 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccccc3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?

The InChIKey is HIDBTRHOLAYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-3-13-32(14-4-1)43-46-44(33-15-5-2-6-16-33)48-45(47-43)41-22-12-7-17-35(41)31-25-23-30(24-26-31)34-27-28-40-38-20-9-8-18-36(38)37-19-10-11-21-39(37)42(40)29-34/h1-29,45H,(H,46,47,48).

What are the key properties of 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine?

2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 613.76 g/mol, XLogP of 10.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 135247456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).