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

C52H30N4 — CID 129208858

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

4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 129208858) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 129208858
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc5cc(-c6ccc7nc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)ccc7c6)ccc5n4)cc3)ccnc12
• InChI: InChI=1S/C52H30N4/c1-3-33-10-11-35-12-19-42(43-20-13-34(4-1)49(33)50(35)43)48-25-18-40-30-38(16-23-47(40)56-48)37-15-22-46-39(29-37)17-24-45(55-46)32-8-6-31(7-9-32)41-26-28-54-52-44(41)21-14-36-5-2-27-53-51(36)52/h1-30H
• InChIKey: BOTFIEPCVVQSTJ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 129208858) is 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1c(-c3ccc(-c4ccc5cc(-c6ccc7nc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)ccc7c6)ccc5n4)cc3)ccnc12.

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

The InChIKey is BOTFIEPCVVQSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-3-33-10-11-35-12-19-42(43-20-13-34(4-1)49(33)50(35)43)48-25-18-40-30-38(16-23-47(40)56-48)37-15-22-46-39(29-37)17-24-45(55-46)32-8-6-31(7-9-32)41-26-28-54-52-44(41)21-14-36-5-2-27-53-51(36)52/h1-30H.

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

4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 710.84 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 129208858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).