2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

C53H33N5 — CID 176632448

About 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 176632448) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 176632448
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6ccc7ccc8cccnc8c7n6)ccc5c4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C53H33N5/c1-3-10-34(11-4-1)35-17-21-39(22-18-35)51-56-52(58-53(57-51)47-29-28-44(36-12-5-2-6-13-36)45-15-7-8-16-46(45)47)43-26-24-40-32-42(25-23-41(40)33-43)48-30-27-38-20-19-37-14-9-31-54-49(37)50(38)55-48/h1-33H
• InChIKey: CUQSUWODFWTIMC-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 176632448) is 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccc5cc(-c6ccc7ccc8cccnc8c7n6)ccc5c4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1.

What is the InChIKey of 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is CUQSUWODFWTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-3-10-34(11-4-1)35-17-21-39(22-18-35)51-56-52(58-53(57-51)47-29-28-44(36-12-5-2-6-13-36)45-15-7-8-16-46(45)47)43-26-24-40-32-42(25-23-41(40)33-43)48-30-27-38-20-19-37-14-9-31-54-49(37)50(38)55-48/h1-33H.

What are the key properties of 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 739.88 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 176632448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).