2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine

C41H29N3 — CID 130355599

About 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine

2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine (PubChem CID 130355599) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine
• PubChem CID: 130355599
• Molecular Formula: C41H29N3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine
• SMILES: Cc1nc(C)nc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)n1
• InChI: InChI=1S/C41H29N3/c1-26-42-27(2)44-41(43-26)34-23-32(30-14-10-13-29(21-30)28-11-4-3-5-12-28)22-33(24-34)31-19-20-39-37-17-7-6-15-35(37)36-16-8-9-18-38(36)40(39)25-31/h3-25H,1-2H3
• InChIKey: KOKQFUYWPWCGGS-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	10.62
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 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine?

The IUPAC name of 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine (CID 130355599) is 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine is Cc1nc(C)nc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)n1.

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

The InChIKey is KOKQFUYWPWCGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-26-42-27(2)44-41(43-26)34-23-32(30-14-10-13-29(21-30)28-11-4-3-5-12-28)22-33(24-34)31-19-20-39-37-17-7-6-15-35(37)36-16-8-9-18-38(36)40(39)25-31/h3-25H,1-2H3.

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

2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine has a molecular weight of 563.70 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine is sourced from PubChem (CID 130355599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).