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

C40H24N6 — CID 155023309

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

2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 155023309) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 155023309
• Molecular Formula: C40H24N6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc(-c6ccc7ccc(-c8ccncn8)nc7c6)cc5n4)cc3)nc12
• InChI: InChI=1S/C40H24N6/c1-2-29-9-10-30-15-17-34(46-40(30)39(29)42-20-1)26-5-3-25(4-6-26)33-16-13-27-7-11-31(22-37(27)44-33)32-12-8-28-14-18-36(45-38(28)23-32)35-19-21-41-24-43-35/h1-24H
• InChIKey: NVFWLSXALVWZEZ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	9.34
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-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 155023309) is 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc(-c6ccc7ccc(-c8ccncn8)nc7c6)cc5n4)cc3)nc12.

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

The InChIKey is NVFWLSXALVWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6/c1-2-29-9-10-30-15-17-34(46-40(30)39(29)42-20-1)26-5-3-25(4-6-26)33-16-13-27-7-11-31(22-37(27)44-33)32-12-8-28-14-18-36(45-38(28)23-32)35-19-21-41-24-43-35/h1-24H.

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

2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 588.67 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-pyrimidin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).