6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine

C40H24N4 — CID 146408560

About 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine

6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine (PubChem CID 146408560) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 146408560
• Molecular Formula: C40H24N4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
• SMILES: c1cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)nc2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1
• InChI: InChI=1S/C40H24N4/c1-2-11-30-25(7-1)14-18-34-37(30)33-12-3-4-13-36(33)44-38(34)28-9-5-8-27(23-28)29-16-19-35(43-24-29)31-20-22-42-40-32(31)17-15-26-10-6-21-41-39(26)40/h1-24H
• InChIKey: PXPFHIHTBGRBCG-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine (CID 146408560) is 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine is c1cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)nc2)cc(-c2nc3ccccc3c3c2ccc2ccccc23)c1.

What is the InChIKey of 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine?

The InChIKey is PXPFHIHTBGRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c1-2-11-30-25(7-1)14-18-34-37(30)33-12-3-4-13-36(33)44-38(34)28-9-5-8-27(23-28)29-16-19-35(43-24-29)31-20-22-42-40-32(31)17-15-26-10-6-21-41-39(26)40/h1-24H.

What are the key properties of 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine?

6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine has a molecular weight of 560.66 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 146408560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).