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

C44H26N6 — CID 164780796

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

4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164780796) has the molecular formula C44H26N6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164780796
• Molecular Formula: C44H26N6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.22
• IUPAC Name: 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc2nc(-c3ccc4ccc(-c5ccc6nc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)ccc6c5)cc4n3)ncc2c1
• InChI: InChI=1S/C44H26N6/c1-2-6-37-34(4-1)26-47-44(50-37)40-20-14-29-11-12-32(25-41(29)49-40)31-15-18-39-33(24-31)16-19-38(48-39)28-9-7-27(8-10-28)35-21-23-46-43-36(35)17-13-30-5-3-22-45-42(30)43/h1-26H
• InChIKey: UDTGNUWNFREMBH-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 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164780796) is 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1ccc2nc(-c3ccc4ccc(-c5ccc6nc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)ccc6c5)cc4n3)ncc2c1.

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

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

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

4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-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 4-[4-[6-(2-quinazolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164780796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).