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

C40H24N6 — CID 146474068

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

2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline (PubChem CID 146474068) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
• PubChem CID: 146474068
• Molecular Formula: C40H24N6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc5ccc6cccnc6c5n4)nc(-c4ccc5ccc6cccnc6c5n4)c3)cc2)nc1
• InChI: InChI=1S/C40H24N6/c1-2-20-41-32(7-1)26-10-8-25(9-11-26)31-23-35(33-18-16-29-14-12-27-5-3-21-42-37(27)39(29)45-33)44-36(24-31)34-19-17-30-15-13-28-6-4-22-43-38(28)40(30)46-34/h1-24H
• InChIKey: VFOCIEPYOJIQKV-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline?

The IUPAC name of 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline (CID 146474068) is 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccc5ccc6cccnc6c5n4)nc(-c4ccc5ccc6cccnc6c5n4)c3)cc2)nc1.

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

The InChIKey is VFOCIEPYOJIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6/c1-2-20-41-32(7-1)26-10-8-25(9-11-26)31-23-35(33-18-16-29-14-12-27-5-3-21-42-37(27)39(29)45-33)44-36(24-31)34-19-17-30-15-13-28-6-4-22-43-38(28)40(30)46-34/h1-24H.

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

2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline has a molecular weight of 588.67 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 146474068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).