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

C53H33N3 — CID 171598281

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

2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171598281) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171598281
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6cccc7c6ccc6ccccc67)nc(-c6cccc7c6ccc6ccccc67)n5)c4)ccc3c2)cc1
• InChI: InChI=1S/C53H33N3/c1-2-11-34(12-3-1)38-23-24-41-32-39(25-26-40(41)31-38)37-15-8-16-42(33-37)51-54-52(49-21-9-19-45-43-17-6-4-13-35(43)27-29-47(45)49)56-53(55-51)50-22-10-20-46-44-18-7-5-14-36(44)28-30-48(46)50/h1-33H
• InChIKey: UPJZKRDIKNWJRH-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.97
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 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 171598281) is 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6cccc7c6ccc6ccccc67)nc(-c6cccc7c6ccc6ccccc67)n5)c4)ccc3c2)cc1.

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

The InChIKey is UPJZKRDIKNWJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-11-34(12-3-1)38-23-24-41-32-39(25-26-40(41)31-38)37-15-8-16-42(33-37)51-54-52(49-21-9-19-45-43-17-6-4-13-35(43)27-29-47(45)49)56-53(55-51)50-22-10-20-46-44-18-7-5-14-36(44)28-30-48(46)50/h1-33H.

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

2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171598281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).