2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline

C50H30N6 — CID 164779311

About 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline

2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 164779311) has the molecular formula C50H30N6 and a molecular weight of 714.83 g/mol. Its IUPAC name is 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 164779311
• Molecular Formula: C50H30N6
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.25
• IUPAC Name: 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10ncccn%10)nc9c8)nc7c6)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C50H30N6/c1-2-7-31(8-3-1)42-24-19-34-13-14-35-20-25-44(56-49(35)48(34)55-42)41-22-21-38(39-9-4-5-10-40(39)41)36-15-11-32-17-23-43(53-46(32)29-36)37-16-12-33-18-26-45(54-47(33)30-37)50-51-27-6-28-52-50/h1-30H
• InChIKey: ZMRCFRRDZREIBL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	12.16
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-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 164779311) is 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10ncccn%10)nc9c8)nc7c6)c6ccccc56)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is ZMRCFRRDZREIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6/c1-2-7-31(8-3-1)42-24-19-34-13-14-35-20-25-44(56-49(35)48(34)55-42)41-22-21-38(39-9-4-5-10-40(39)41)36-15-11-32-17-23-43(53-46(32)29-36)37-16-12-33-18-26-45(54-47(33)30-37)50-51-27-6-28-52-50/h1-30H.

What are the key properties of 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline?

2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 714.83 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 164779311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).