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

C46H28N6 — CID 164779363

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

2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline (PubChem CID 164779363) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164779363
• Molecular Formula: C46H28N6
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.24
• IUPAC Name: 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10ncccn%10)nc9c8)nc7c6)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C46H28N6/c1-2-5-30(6-3-1)38-22-19-34-13-14-35-20-23-39(52-45(35)44(34)51-38)31-9-7-29(8-10-31)36-15-11-32-17-21-40(49-42(32)27-36)37-16-12-33-18-24-41(50-43(33)28-37)46-47-25-4-26-48-46/h1-28H
• InChIKey: PGLJYCUYECPCIL-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	11.00
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]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline (CID 164779363) is 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10ncccn%10)nc9c8)nc7c6)cc5)nc4c3n2)cc1.

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

The InChIKey is PGLJYCUYECPCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-2-5-30(6-3-1)38-22-19-34-13-14-35-20-23-39(52-45(35)44(34)51-38)31-9-7-29(8-10-31)36-15-11-32-17-21-40(49-42(32)27-36)37-16-12-33-18-24-41(50-43(33)28-37)46-47-25-4-26-48-46/h1-28H.

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

2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline has a molecular weight of 664.77 g/mol, XLogP of 11.00, 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]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164779363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).