2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine

C50H33N3 — CID 174232925

About 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine

2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (PubChem CID 174232925) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• PubChem CID: 174232925
• Molecular Formula: C50H33N3
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.27
• IUPAC Name: 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
• SMILES: Cc1cc(-c2nc(-c3cccc(-c4ccc(-c5ccccc5)c5ccccc45)c3)nc(-c3cccc4ccccc34)n2)c2ccc3ccccc3c2c1
• InChI: InChI=1S/C50H33N3/c1-32-29-46-39-21-8-6-16-35(39)25-26-44(46)47(30-32)50-52-48(51-49(53-50)45-24-12-17-34-15-5-7-20-38(34)45)37-19-11-18-36(31-37)41-28-27-40(33-13-3-2-4-14-33)42-22-9-10-23-43(41)42/h2-31H,1H3
• InChIKey: XGGLEDOKWHQOAC-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	13.13
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-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine (CID 174232925) is 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is Cc1cc(-c2nc(-c3cccc(-c4ccc(-c5ccccc5)c5ccccc45)c3)nc(-c3cccc4ccccc34)n2)c2ccc3ccccc3c2c1.

What is the InChIKey of 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

The InChIKey is XGGLEDOKWHQOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-32-29-46-39-21-8-6-16-35(39)25-26-44(46)47(30-32)50-52-48(51-49(53-50)45-24-12-17-34-15-5-7-20-38(34)45)37-19-11-18-36(31-37)41-28-27-40(33-13-3-2-4-14-33)42-22-9-10-23-43(41)42/h2-31H,1H3.

What are the key properties of 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine?

2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine has a molecular weight of 675.84 g/mol, XLogP of 13.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenanthren-1-yl)-4-naphthalen-1-yl-6-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 174232925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).