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

C39H23N7 — CID 146474033

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

2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 146474033) has the molecular formula C39H23N7 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline
• PubChem CID: 146474033
• Molecular Formula: C39H23N7
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.20
• IUPAC Name: 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline
• SMILES: c1cncc(-c2ccc(-c3nc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)n3)cc2)c1
• InChI: InChI=1S/C39H23N7/c1-6-30(23-40-19-1)24-7-13-29(14-8-24)39-45-33(31-17-15-27-11-9-25-4-2-20-41-35(25)37(27)43-31)22-34(46-39)32-18-16-28-12-10-26-5-3-21-42-36(26)38(28)44-32/h1-23H
• InChIKey: YBCQMKXVZACLFE-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline (CID 146474033) is 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline is c1cncc(-c2ccc(-c3nc(-c4ccc5ccc6cccnc6c5n4)cc(-c4ccc5ccc6cccnc6c5n4)n3)cc2)c1.

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

The InChIKey is YBCQMKXVZACLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N7/c1-6-30(23-40-19-1)24-7-13-29(14-8-24)39-45-33(31-17-15-27-11-9-25-4-2-20-41-35(25)37(27)43-31)22-34(46-39)32-18-16-28-12-10-26-5-3-21-42-36(26)38(28)44-32/h1-23H.

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

2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 589.66 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 146474033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).