2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine

C53H33N5 — CID 122416044

About 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine

2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine (PubChem CID 122416044) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine
• PubChem CID: 122416044
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cn2)nc1
• InChI: InChI=1S/C53H33N5/c1-4-18-41-34(13-1)16-11-23-46(41)52-56-51(57-53(58-52)47-24-12-17-35-14-2-5-19-42(35)47)40-30-38(37-26-27-50(55-33-37)49-25-9-10-28-54-49)29-39(31-40)48-32-36-15-3-6-20-43(36)44-21-7-8-22-45(44)48/h1-33H
• InChIKey: VUCXGKKECUDOFL-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 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine (CID 122416044) is 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc(-c3cc(-c4nc(-c5cccc6ccccc56)nc(-c5cccc6ccccc56)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cn2)nc1.

What is the InChIKey of 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?

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

What are the key properties of 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?

2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine 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 2,4-dinaphthalen-1-yl-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 122416044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).