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

C69H43N3 — CID 171439365

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

2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (PubChem CID 171439365) has the molecular formula C69H43N3 and a molecular weight of 914.12 g/mol. Its IUPAC name is 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
• PubChem CID: 171439365
• Molecular Formula: C69H43N3
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.35
• IUPAC Name: 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc2cc(-c3ccc(-c4cc(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)nc(-c6cccc7ccccc67)n5)ccc4-c4cccc5c4ccc4c6ccccc6ccc54)cc3)ccc2c1
• InChI: InChI=1S/C69H43N3/c1-2-16-52-42-53(35-28-44(52)12-1)45-26-29-50(30-27-45)66-43-54(37-39-64(66)60-24-11-23-59-62-38-36-48-15-5-7-20-57(48)61(62)40-41-63(59)60)68-70-67(71-69(72-68)65-25-10-18-47-14-4-8-21-58(47)65)51-33-31-49(32-34-51)56-22-9-17-46-13-3-6-19-55(46)56/h1-43H
• InChIKey: KJEHAHXAFNUKCL-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	18.46
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-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (CID 171439365) is 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is c1ccc2cc(-c3ccc(-c4cc(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)nc(-c6cccc7ccccc67)n5)ccc4-c4cccc5c4ccc4c6ccccc6ccc54)cc3)ccc2c1.

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

The InChIKey is KJEHAHXAFNUKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N3/c1-2-16-52-42-53(35-28-44(52)12-1)45-26-29-50(30-27-45)66-43-54(37-39-64(66)60-24-11-23-59-62-38-36-48-15-5-7-20-57(48)61(62)40-41-63(59)60)68-70-67(71-69(72-68)65-25-10-18-47-14-4-8-21-58(47)65)51-33-31-49(32-34-51)56-22-9-17-46-13-3-6-19-55(46)56/h1-43H.

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

2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine has a molecular weight of 914.12 g/mol, XLogP of 18.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chrysen-1-yl-3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171439365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).