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

C48H28N6 — CID 164780762

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

2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline (PubChem CID 164780762) has the molecular formula C48H28N6 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline
• PubChem CID: 164780762
• Molecular Formula: C48H28N6
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.24
• IUPAC Name: 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7ccc(-c8ccc9ccc%10cccnc%10c9n8)nc7c6)ccc5n4)cc3)nc12
• InChI: InChI=1S/C48H28N6/c1-3-32-10-12-34-16-20-40(53-47(34)45(32)49-25-1)30-7-5-29(6-8-30)39-22-19-38-27-36(18-21-41(38)51-39)37-14-9-31-15-23-42(52-44(31)28-37)43-24-17-35-13-11-33-4-2-26-50-46(33)48(35)54-43/h1-28H
• InChIKey: HKEFMPNOLBVMCF-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	11.64
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-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline (CID 164780762) is 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7ccc(-c8ccc9ccc%10cccnc%10c9n8)nc7c6)ccc5n4)cc3)nc12.

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

The InChIKey is HKEFMPNOLBVMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6/c1-3-32-10-12-34-16-20-40(53-47(34)45(32)49-25-1)30-7-5-29(6-8-30)39-22-19-38-27-36(18-21-41(38)51-39)37-14-9-31-15-23-42(52-44(31)28-37)43-24-17-35-13-11-33-4-2-26-50-46(33)48(35)54-43/h1-28H.

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

2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline has a molecular weight of 688.79 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[4-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 164780762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).