5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

C55H33N9 — CID 153466098

About 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline

5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 153466098) has the molecular formula C55H33N9 and a molecular weight of 819.93 g/mol. Its IUPAC name is 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 153466098
• Molecular Formula: C55H33N9
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.29
• IUPAC Name: 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
• SMILES: c1cncc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc(-c4cc(-c5cc6cccnc6c6ncccc56)cc(-c5cc6cccnc6c6ncccc56)c4)n3)cc2)c1
• InChI: InChI=1S/C55H33N9/c1-9-40(32-56-21-1)34-13-17-36(18-14-34)53-62-54(37-19-15-35(16-20-37)41-10-2-22-57-33-41)64-55(63-53)44-28-42(47-30-38-7-3-23-58-49(38)51-45(47)11-5-25-60-51)27-43(29-44)48-31-39-8-4-24-59-50(39)52-46(48)12-6-26-61-52/h1-33H
• InChIKey: XVPMWVUZKRJFMG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline (CID 153466098) is 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is c1cncc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)nc(-c4cc(-c5cc6cccnc6c6ncccc56)cc(-c5cc6cccnc6c6ncccc56)c4)n3)cc2)c1.

What is the InChIKey of 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline?

The InChIKey is XVPMWVUZKRJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N9/c1-9-40(32-56-21-1)34-13-17-36(18-14-34)53-62-54(37-19-15-35(16-20-37)41-10-2-22-57-33-41)64-55(63-53)44-28-42(47-30-38-7-3-23-58-49(38)51-45(47)11-5-25-60-51)27-43(29-44)48-31-39-8-4-24-59-50(39)52-46(48)12-6-26-61-52/h1-33H.

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

5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 819.93 g/mol, XLogP of 12.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 153466098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).