2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C51H33N3 — CID 130355580

About 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 130355580) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 130355580
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cc6c7ccccc7ccc6c6ccccc56)c4)n3)cc2)cc1
• InChI: InChI=1S/C51H33N3/c1-4-14-34(15-5-1)36-24-26-39(27-25-36)50-52-49(38-19-8-3-9-20-38)53-51(54-50)42-31-40(35-16-6-2-7-17-35)30-41(32-42)47-33-48-43-21-11-10-18-37(43)28-29-46(48)44-22-12-13-23-45(44)47/h1-33H
• InChIKey: WMSYRNZRSGZTLZ-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
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-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 130355580) is 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5cc6c7ccccc7ccc6c6ccccc56)c4)n3)cc2)cc1.

What is the InChIKey of 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is WMSYRNZRSGZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-4-14-34(15-5-1)36-24-26-39(27-25-36)50-52-49(38-19-8-3-9-20-38)53-51(54-50)42-31-40(35-16-6-2-7-17-35)30-41(32-42)47-33-48-43-21-11-10-18-37(43)28-29-46(48)44-22-12-13-23-45(44)47/h1-33H.

What are the key properties of 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130355580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).