2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

C44H26N6 — CID 164780845

About 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 164780845) has the molecular formula C44H26N6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 164780845
• Molecular Formula: C44H26N6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.22
• IUPAC Name: 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1cnc(-c2ccc3ccc(-c4ccc5ccc(-c6ccc7cc(-c8ccc9ccc%10cccnc%10c9n8)ccc7c6)nc5c4)cc3n2)nc1
• InChI: InChI=1S/C44H26N6/c1-3-29-6-7-30-16-18-38(50-43(30)42(29)45-20-1)36-13-11-31-23-35(12-10-32(31)24-36)37-17-14-27-4-8-33(25-40(27)48-37)34-9-5-28-15-19-39(49-41(28)26-34)44-46-21-2-22-47-44/h1-26H
• InChIKey: LZZOEHYTZONRLH-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	10.49
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-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 164780845) is 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is c1cnc(-c2ccc3ccc(-c4ccc5ccc(-c6ccc7cc(-c8ccc9ccc%10cccnc%10c9n8)ccc7c6)nc5c4)cc3n2)nc1.

What is the InChIKey of 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is LZZOEHYTZONRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6/c1-3-29-6-7-30-16-18-38(50-43(30)42(29)45-20-1)36-13-11-31-23-35(12-10-32(31)24-36)37-17-14-27-4-8-33(25-40(27)48-37)34-9-5-28-15-19-39(49-41(28)26-34)44-46-21-2-22-47-44/h1-26H.

What are the key properties of 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 638.73 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 164780845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).