4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

C50H30N4 — CID 164780832

About 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164780832) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164780832
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5ccc(-c6ccc(-c7ccnc8c7ccc7cccnc78)cc6)nc5c4)ccc3n1)c1ccccc12
• InChI: InChI=1S/C50H30N4/c1-2-8-39-37(6-1)29-44(42-10-4-3-9-41(39)42)47-24-20-38-28-35(19-23-46(38)53-47)36-16-15-33-18-22-45(54-48(33)30-36)32-13-11-31(12-14-32)40-25-27-52-50-43(40)21-17-34-7-5-26-51-49(34)50/h1-30H
• InChIKey: PHMRIGRSZSEQKB-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.85
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-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164780832) is 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5ccc(-c6ccc(-c7ccnc8c7ccc7cccnc78)cc6)nc5c4)ccc3n1)c1ccccc12.

What is the InChIKey of 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is PHMRIGRSZSEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-2-8-39-37(6-1)29-44(42-10-4-3-9-41(39)42)47-24-20-38-28-35(19-23-46(38)53-47)36-16-15-33-18-22-45(54-48(33)30-36)32-13-11-31(12-14-32)40-25-27-52-50-43(40)21-17-34-7-5-26-51-49(34)50/h1-30H.

What are the key properties of 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164780832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).