2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline

C58H34N6 — CID 164779383

About 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline

2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline (PubChem CID 164779383) has the molecular formula C58H34N6 and a molecular weight of 814.95 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164779383
• Molecular Formula: C58H34N6
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.28
• IUPAC Name: 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc2cc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8ccc(-c9ccc%10ccc(-c%11cc%12cccnc%12c%12ncccc%11%12)nc%10c9)nc8c7)cc6)nc5c4n3)ccc2c1
• InChI: InChI=1S/C58H34N6/c1-2-6-42-31-44(19-11-35(42)5-1)51-27-24-41-17-16-40-23-26-49(63-56(40)57(41)64-51)37-12-9-36(10-13-37)43-18-14-38-21-25-50(61-53(38)33-43)45-20-15-39-22-28-52(62-54(39)34-45)48-32-46-7-3-29-59-55(46)58-47(48)8-4-30-60-58/h1-34H
• InChIKey: VNBWKSUBDIEMDS-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	14.46
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-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline (CID 164779383) is 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline is c1ccc2cc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8ccc(-c9ccc%10ccc(-c%11cc%12cccnc%12c%12ncccc%11%12)nc%10c9)nc8c7)cc6)nc5c4n3)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

The InChIKey is VNBWKSUBDIEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6/c1-2-6-42-31-44(19-11-35(42)5-1)51-27-24-41-17-16-40-23-26-49(63-56(40)57(41)64-51)37-12-9-36(10-13-37)43-18-14-38-21-25-50(61-53(38)33-43)45-20-15-39-22-28-52(62-54(39)34-45)48-32-46-7-3-29-59-55(46)58-47(48)8-4-30-60-58/h1-34H.

What are the key properties of 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline?

2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline has a molecular weight of 814.95 g/mol, XLogP of 14.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164779383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).