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

C51H33N5 — CID 134596769

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

2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 134596769) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 134596769
• Molecular Formula: C51H33N5
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C51H33N5/c1-4-10-34(11-5-1)35-18-26-43(27-19-35)50-54-49(42-14-8-3-9-15-42)55-51(56-50)44-28-20-37(21-29-44)36-16-22-39(23-17-36)46-33-31-41-25-24-40-30-32-45(38-12-6-2-7-13-38)52-47(40)48(41)53-46/h1-33H
• InChIKey: SHIGTTKKLWYBIN-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-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline (CID 134596769) is 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)cc5)cc4)n3)cc2)cc1.

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

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

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

2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]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-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134596769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).