2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

C52H30N6 — CID 164780808

About 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 164780808) has the molecular formula C52H30N6 and a molecular weight of 738.85 g/mol. Its IUPAC name is 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 164780808
• Molecular Formula: C52H30N6
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.25
• IUPAC Name: 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc4cc(-c5ccc6ccc(-c7ccc8ccc(-c9ccnc%10c9ccc9cccnc9%10)nc8c7)cc6n5)ccc4c3)nc12
• InChI: InChI=1S/C52H30N6/c1-3-33-7-8-35-18-21-45(58-51(35)49(33)53-24-1)41-14-12-36-27-40(13-11-37(36)28-41)44-20-16-31-5-9-38(29-47(31)56-44)39-10-6-32-17-22-46(57-48(32)30-39)42-23-26-55-52-43(42)19-15-34-4-2-25-54-50(34)52/h1-30H
• InChIKey: QIECEQUDFZWOFB-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	12.80
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-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 164780808) is 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc4cc(-c5ccc6ccc(-c7ccc8ccc(-c9ccnc%10c9ccc9cccnc9%10)nc8c7)cc6n5)ccc4c3)nc12.

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

The InChIKey is QIECEQUDFZWOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6/c1-3-33-7-8-35-18-21-45(58-51(35)49(33)53-24-1)41-14-12-36-27-40(13-11-37(36)28-41)44-20-16-31-5-9-38(29-47(31)56-44)39-10-6-32-17-22-46(57-48(32)30-39)42-23-26-55-52-43(42)19-15-34-4-2-25-54-50(34)52/h1-30H.

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

2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 738.85 g/mol, XLogP of 12.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 164780808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).