5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline

C47H29N5 — CID 162774161

About 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline

5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 162774161) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline
• PubChem CID: 162774161
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline
• SMILES: c1cncc(-c2ccc(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)c3ccccc23)c1
• InChI: InChI=1S/C47H29N5/c1-2-13-35-30(9-1)10-5-16-36(35)31-18-20-32(21-19-31)47-51-43(40-23-22-37(34-12-6-24-48-29-34)38-14-3-4-15-39(38)40)28-44(52-47)42-27-33-11-7-25-49-45(33)46-41(42)17-8-26-50-46/h1-29H
• InChIKey: WFBNTFDEJQPPBQ-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.61
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 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline?

The IUPAC name of 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline (CID 162774161) is 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline.

What is the SMILES notation for 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline?

The canonical SMILES for 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline is c1cncc(-c2ccc(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)c3ccccc23)c1.

What is the InChIKey of 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline?

The InChIKey is WFBNTFDEJQPPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-2-13-35-30(9-1)10-5-16-36(35)31-18-20-32(21-19-31)47-51-43(40-23-22-37(34-12-6-24-48-29-34)38-14-3-4-15-39(38)40)28-44(52-47)42-27-33-11-7-25-49-45(33)46-41(42)17-8-26-50-46/h1-29H.

What are the key properties of 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline?

5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 663.78 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylnaphthalen-1-yl)pyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 162774161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).