5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

C40H24N6 — CID 164780917

About 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164780917) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164780917
• Molecular Formula: C40H24N6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc(-c2ccc3ccc(-c4ccc5nc(-c6ccc(-c7cc8cccnc8c8ncccc78)cc6)ccc5c4)cc3n2)nc1
• InChI: InChI=1S/C40H24N6/c1-4-31-23-33(32-5-2-19-42-39(32)38(31)41-18-1)25-6-8-26(9-7-25)34-16-14-30-22-28(13-15-35(30)45-34)29-11-10-27-12-17-36(46-37(27)24-29)40-43-20-3-21-44-40/h1-24H
• InChIKey: FJMUCJPVQXQPQA-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 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164780917) is 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1cnc(-c2ccc3ccc(-c4ccc5nc(-c6ccc(-c7cc8cccnc8c8ncccc78)cc6)ccc5c4)cc3n2)nc1.

What is the InChIKey of 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

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

What are the key properties of 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

5-[4-[6-(2-pyrimidin-2-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 5-[4-[6-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).