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

C51H33N3 — CID 171598299

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

2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171598299) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171598299
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6cc(-c7ccccc7)ccc6c5)c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc2)cc1
• InChI: InChI=1S/C51H33N3/c1-3-10-34(11-4-1)36-18-21-38(22-19-36)49-52-50(54-51(53-49)46-28-29-48-44(33-46)27-20-37-14-7-8-17-47(37)48)45-16-9-15-39(32-45)41-25-26-42-30-40(23-24-43(42)31-41)35-12-5-2-6-13-35/h1-33H
• InChIKey: XNEMGYJCTSUQLC-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-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 171598299) is 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6cc(-c7ccccc7)ccc6c5)c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc2)cc1.

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

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

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

2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)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-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171598299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).