2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

C53H33N3 — CID 118313976

About 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 118313976) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• PubChem CID: 118313976
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccccn4)c3)nc(-c3cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c3)n2)cc1
• InChI: InChI=1S/C53H33N3/c1-2-12-35(13-3-1)49-33-50(40-17-9-16-39(32-40)48-21-6-7-30-54-48)56-53(55-49)41-18-8-15-38(31-41)43-26-22-36-25-29-47-45(27-23-37-24-28-46(43)51(36)52(37)47)44-20-10-14-34-11-4-5-19-42(34)44/h1-33H
• InChIKey: YOPSDFTVCNZOCV-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The IUPAC name of 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (CID 118313976) is 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

What is the SMILES notation for 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The canonical SMILES for 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4ccccn4)c3)nc(-c3cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c3)n2)cc1.

What is the InChIKey of 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The InChIKey is YOPSDFTVCNZOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-12-35(13-3-1)49-33-50(40-17-9-16-39(32-40)48-21-6-7-30-54-48)56-53(55-49)41-18-8-15-38(31-41)43-26-22-36-25-29-47-45(27-23-37-24-28-46(43)51(36)52(37)47)44-20-10-14-34-11-4-5-19-42(34)44/h1-33H.

What are the key properties of 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 711.87 g/mol, XLogP of 13.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 118313976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).