5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione

C33H21N3O2 — CID 123891421

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione (PubChem CID 123891421) has the molecular formula C33H21N3O2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione
• PubChem CID: 123891421
• Molecular Formula: C33H21N3O2
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.16
• IUPAC Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione
• SMILES: C=C1C(=C)C(=O)c2c(cccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)C1=O
• InChI: InChI=1S/C33H21N3O2/c1-20-21(2)30(38)28-26(17-10-18-27(28)29(20)37)24-15-9-16-25(19-24)33-35-31(22-11-5-3-6-12-22)34-32(36-33)23-13-7-4-8-14-23/h3-19H,1-2H2
• InChIKey: PZEQBSLVWAGIAC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 72.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione?

The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione (CID 123891421) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione.

What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione?

The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione is C=C1C(=C)C(=O)c2c(cccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)C1=O.

What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione?

The InChIKey is PZEQBSLVWAGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O2/c1-20-21(2)30(38)28-26(17-10-18-27(28)29(20)37)24-15-9-16-25(19-24)33-35-31(22-11-5-3-6-12-22)34-32(36-33)23-13-7-4-8-14-23/h3-19H,1-2H2.

What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione?

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione has a molecular weight of 491.55 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-dimethylidenenaphthalene-1,4-dione is sourced from PubChem (CID 123891421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).