3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one

C40H25N3O2 — CID 155281558

About 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one

3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one (PubChem CID 155281558) has the molecular formula C40H25N3O2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one
• PubChem CID: 155281558
• Molecular Formula: C40H25N3O2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2cc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc12
• InChI: InChI=1S/C40H25N3O2/c44-37-33-17-9-10-18-35(33)45-36-25-30(23-24-34(36)37)26-19-21-27(22-20-26)31-15-7-8-16-32(31)40-42-38(28-11-3-1-4-12-28)41-39(43-40)29-13-5-2-6-14-29/h1-25H
• InChIKey: VKFMLHXWXNDDTB-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 68.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one?

The IUPAC name of 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one (CID 155281558) is 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one?

The canonical SMILES for 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one is O=c1c2ccccc2oc2cc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc12.

What is the InChIKey of 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one?

The InChIKey is VKFMLHXWXNDDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O2/c44-37-33-17-9-10-18-35(33)45-36-25-30(23-24-34(36)37)26-19-21-27(22-20-26)31-15-7-8-16-32(31)40-42-38(28-11-3-1-4-12-28)41-39(43-40)29-13-5-2-6-14-29/h1-25H.

What are the key properties of 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one?

3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one has a molecular weight of 579.66 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 155281558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).