2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline

C40H24N4 — CID 163663033

About 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline

2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline (PubChem CID 163663033) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline
• PubChem CID: 163663033
• Molecular Formula: C40H24N4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline
• SMILES: c1ccc2nc(-c3ccnc4c3ccc3c(-c5ccc6ccccc6n5)cc(-c5cccc6ccccc56)nc34)ccc2c1
• InChI: InChI=1S/C40H24N4/c1-4-12-28-25(8-1)11-7-13-29(28)38-24-33(37-21-17-27-10-3-6-15-35(27)43-37)32-19-18-31-30(22-23-41-39(31)40(32)44-38)36-20-16-26-9-2-5-14-34(26)42-36/h1-24H
• InChIKey: IWABMHGXEIHOBZ-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 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline (CID 163663033) is 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline.

What is the SMILES notation for 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline?

The canonical SMILES for 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline is c1ccc2nc(-c3ccnc4c3ccc3c(-c5ccc6ccccc6n5)cc(-c5cccc6ccccc56)nc34)ccc2c1.

What is the InChIKey of 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline?

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

What are the key properties of 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline?

2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline 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 2-naphthalen-1-yl-4,7-di(quinolin-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 163663033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).