2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C51H33N5 — CID 168818398

About 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 168818398) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 168818398
• Molecular Formula: C51H33N5
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)nc6c5ccc5ccc(-c7ccccc7)nc56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C51H33N5/c1-5-13-34(14-6-1)35-21-25-41(26-22-35)50-54-49(40-19-11-4-12-20-40)55-51(56-50)42-27-23-36(24-28-42)44-33-46(38-17-9-3-10-18-38)53-48-43(44)31-29-39-30-32-45(52-47(39)48)37-15-7-2-8-16-37/h1-33H
• InChIKey: GGWSLEOTSBLHIZ-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	12.64
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 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 168818398) is 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6ccccc6)nc6c5ccc5ccc(-c7ccccc7)nc56)cc4)n3)cc2)cc1.

What is the InChIKey of 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is GGWSLEOTSBLHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c1-5-13-34(14-6-1)35-21-25-41(26-22-35)50-54-49(40-19-11-4-12-20-40)55-51(56-50)42-27-23-36(24-28-42)44-33-46(38-17-9-3-10-18-38)53-48-43(44)31-29-39-30-32-45(52-47(39)48)37-15-7-2-8-16-37/h1-33H.

What are the key properties of 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 715.86 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 168818398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).